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C Programming Libraries Update Link / Bad Link? 
An extensive library of C routines for the manipulation of protein structures. The routines are extensively documented within the code, but no separate documentation is currently available. The routines include reading and writing of PDB and CSSR files, rotation, translation, resequencing, calculations, fitting, adding hydrogens, ordering, sequence reading and alignment, etc., etc.
Submitted: Dec 08, 2000
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GAlib Update Link / Bad Link? 
GAlib contains a set of C++ genetic algorithm objects. The library includes tools for using genetic algorithms to do optimization in any C++ program using any representation and genetic operators. The documentation includes an extensive overview of how to implement a genetic algorithm as well as examples illustrating customizations to the GAlib classes.
Submitted: Dec 09, 2000
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Macromolecular Geometry Update Link / Bad Link? 
A library of C source code containing programs for calculating volumes (using the Voronoi method), surfaces contacts, and other parameters relevant to the protein surface. It also contains code for doing a least-squares fit of two structures and for calculating geometrical parameters such as helix axes.
Submitted: Oct 19, 2000
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PDBlib Update Link / Bad Link? 
PDBlib is an extensible object oriented class library, written in C++ for representing the 3-dimensional structure of biological macromolecules. The library models the structural features of proteins,DNA,RNA and complexes thereof, at a level of detail on a par with which can be parsed from a Brookhaven Protein Data Bank (PDB) entry.
Submitted: Dec 09, 2000
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OpenChem Update Link / Bad Link? 
OpenChem is an Open Source program for investigating nanotechnology, molecular structures, machines, and phenomena.
Submitted: Oct 31, 2000
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CarthaGene Update Link / Bad Link? 
CarthaGene is a genetic/radiated hybrid mapping software. CarthaGene looks for multiple populations maximum likelihood consensus maps using a fast EM algorithm for maximum likelihood estimation and powerful ordering algorithms based on local search methods (such as simulated annealing, taboo search or genetic algorithms). When data sets are merged, the user can decide whether the sets will share all parameters (order and distances) or only order, allowing for different recombination ratios in each population or a mixture of genetic and radiated hybrid data.
Submitted: Nov 17, 2000
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Espoir Update Link / Bad Link? 
Espoir is a reverse Monte Carlo and pseudo simulated annealing code for ab initio crystal structure determination, either from "scratch" (from a completely random starting model) or by "molecule location" (analogous to the Molecule Replacement method), fitting either to the structure factors amplitudes "Fobs" extracted by powder diffractometry or to single crystal data (not any potential needed). This is a "last chance" program which we recommend to use only after failing with classical methods (Direct and Patterson methods).
Submitted: Sep 11, 2000
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e-den Update Link / Bad Link? 
e-den is a freeware a-life program that supports a unique, digital life-form designed to inhabit cyberspace. The program creates a 2-dimensional world in which organisms equipped with digital bodies and simulated neurons may roam, feed, fight and reproduce. e-den was written in C++, runs on Windows (3.1 or later) and requires a Pentium processor with at least 32 Meg of RAM. e-den is offered as an educational tool or as an experimental playground for those interested in artificial life, biology or neuroscience.
Submitted: Nov 01, 2000
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EMBOSS Update Link / Bad Link? 
EMBOSS is a package of high-quality FREE Open Source software for sequence analysis.
Submitted: Sep 23, 2000
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CHIMP Update Link / Bad Link? 
CHIMP is a generic tool for the modeling of chemical phenomena. Eventually, chemical reaction modeling, molecular mechanics, and quantum mechanic modules will be implemented, along with an easy to use graphical-user interface (GUI). At present, CHIMP has the ability to perform dynamic Monte Carlo simulations on chemical reactions, in particular heterogeneous catalytic reactions.
Submitted: Dec 21, 2000
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Phylo_win Update Link / Bad Link? 
Phylo_win is a graphical colour interface for molecular phylogenetic inference. It performs neighbor-joining, parsimony and maximum likelihood methods and bootstrap with any of them. Many distances can be used including Jukes & Cantor, Kimura, Tajima & Nei, HKY, Galtier & Gouy (1995), LogDet for nucleotidic sequences, Poisson correction for protein sequences, Ka and Ks for codon sequences. Species and sites to include in the analysis are selected by mouse. Reconstructed trees can be drawn, edited, printed, stored and evaluated according to numerous criteria.
Submitted: Oct 15, 2000
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Macromolecular Geometry Update Link / Bad Link? 
A library of source code for doing a variety of calculations on protein structures and sequences.
Submitted: Sep 06, 2000
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K2D Update Link / Bad Link? 
An algorithm for the estimation of the percentages of protein secondary structure from UV circular dichroism spectra using a Kohonen neural network with a 2-dimensional output layer. You can either use k2d via a web server or get the program and run it on your machine.
Submitted: Jan 06, 2001
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NAMD Update Link / Bad Link? 
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code.
Submitted: Sep 05, 2000
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The Object Technology Framework Update Link / Bad Link? 
The Object Technology Framework (OTF) is a system for easily generating powerful C++ classes tailored to the needs and specifications of biochemical application developers.
Submitted: Dec 09, 2000
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HARDY Update Link / Bad Link? 
HARDY contains program and documentation by Dr. Sunwei Guo, for Monte Carlo estimation of P-values in a sparse two-dimensional contingency table, or for Hardy Weinberg equilibrium.
Submitted: Oct 20, 2000
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Estimation of Evolutionary Distance Update Link / Bad Link? 
A method for estimating the most general reversible substitution matrix corresponding to a given collection of aligned DNA sequences. This matrix can then be used to calculate evolutionary distances between pairs of sequences in the collection.
Submitted: Oct 08, 2000
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Treetool Update Link / Bad Link? 
Treetool is an interactive tool for displaying, editing, and printing phylogenetic trees. The tree is displayed visually on screen, in various formats, and the user is able to modify the format, structure, and characteristics of the tree. Trees may be viewed, compared, formatted for printing, constructed from smaller trees, etc...
Submitted: Oct 15, 2000
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POPGENE Update Link / Bad Link? 
POPGENE is a joint project development by Francis Yeh , Rongcai Yang and Timothy Boyle. It is a user-friendly computer freeware for the analysis of genetic variation among and within populations using co-dominant and dominant markers. This package provides the Windows graphical user interface that makes population genetics analysis more accessible for the casual computer user and more convenient for the experienced computer user. Simple menus and dialog box selections enable you to perform complex analyses and produce scientifically sound statistics, thereby assisting you to adequately analyze population genetic structure using the target markers.
Submitted: Oct 15, 2000
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NJplot Update Link / Bad Link? 
NJplot is able to draw any binary tree expressed in the standard phylogenetic tree format (e.g., the format used by the Phylip package). NJplot is especially convenient for rooting the unrooted trees obtained from parsimony, distance or maximum likelihood tree-building methods.
Submitted: Oct 15, 2000
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Meta-MEME Update Link / Bad Link? 
Meta-MEME is a software toolkit for building and using motif-based hidden Markov models of DNA and proteins. The input to Meta-MEME is a set of similar protein sequences, as well as a set of motif models discovered by MEME. Meta-MEME combines these models into a single, motif- based hidden Markov model and uses this model to produce a multiple alignment of the original set of sequences and to search a sequence database for homologs.
Submitted: Nov 05, 2000
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Weighbor Update Link / Bad Link? 
Weighbor is a weighted version of Neighbor Joining that gives significantly less weight to the longer distances in the distance matrix. The weights are based on variances and covariances expected in a simple Jukes-Cantor model. The criterion for which pair is joined is based on a likelihood function on the distances. The resulting trees are less perturbed by adding distant taxa compared to Neighbor Joining, and negative branch lengths are avoided. The method does not suffer from long branch attraction as maximum parsimony and other methods do. The method is much faster than maximum likelihood, usually faster than maximum parsimony, and a lot slower than Neighbor Joining.
Submitted: Oct 08, 2000
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Altruist Update Link / Bad Link? 
Altruist is a software package for simulation of genetic evolution in structured or viscous populations. The program is free to use (public license). Several simulation models are supported for the simulation of group selection, peak shifts, Wright's shifting balance, punctuated equilibria, speciation, and metaadaptation.
Submitted: Nov 01, 2000
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DIALIGN Update Link / Bad Link? 
DIALIGN is a novel method for multiple alignment developed by Burkhard Morgenstern et al. While standard alignment programs rely on comparing single residues and imposing gap penalties, DIALIGN constructs pairwise and multiple alignments by comparing whole segments of the sequences. No gap penalty is used. This approach is especially efficient where sequences are not globally related but share only local similarities, as is the case with genomic DNA and with many protein families.
Submitted: Oct 20, 2000
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SHAPE Update Link / Bad Link? 
The SHAPE package consists of two programs: surfractal which calculates fractal atomic density, and maxaccess which calculates maximal sphere accessibility. Together they can be used to analyze structure and chemistry at the molecular surface. These programs can also be used easily as front ends for graphics programs such as Insight II and AVS. Along with the SHAPE package, SDSC will be distributing the SHAPE filter programs for Insight and AVS. This software will be free for academic users, but you must sign and return a license before accessing SHAPE.
Submitted: Oct 08, 2000
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Ghemical Update Link / Bad Link? 
Ghemical is a computational chemistry software package released under the GNU GPL. It has a graphical user interface (in fact, a couple of them), and it can do all-atoms molecular mechanics (there is an experimental Tripos 5.2-like force field for organic molecules), and reduced protein models using a recently developed method (submitted for publication). Geometry optimization, molecular dynamics and some visualization tools are currently available. If quantum-mechanical calculations are needed, Ghemical can be directly linked into the quantum chemistry program MPQC (which is also distributed under GNU GPL). Therefore Ghemical can serve as a graphical front-end for the MPQC program, currently providing various 3D-plots for electron densities, molecular orbitals and molecular orbital densities.
Submitted: Oct 18, 2000
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Software for Analyzing Phylogenetic Trees Update Link / Bad Link? 
Software is available to build phylogenetic trees from data sets. For each collection of four taxa, the best tree for those species alone is computed either by the criterion of Maximum Parsimony or by the criterion of Higher Order Parsimony, which introduces a correction to Maximum Parsimony that reduces the effect of long-branch attraction.
Submitted: Oct 15, 2000
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Electronic Periodic Table of the Elements Update Link / Bad Link? 
The Electronic Periodic Table of the Elements, originaly written in C and still in C, can be downloaded and used. It includes sound files (which you may choose not to install) that give element names and definitions out loud.
Submitted: Dec 22, 2000
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OPIUM Update Link / Bad Link? 
This page is concerned with solution equilibria analysis, determination of chemical model, determination of equilibrium (stability, formation, protonation, dissociation, association) constants using potentiometry, UV/VIS spectrophotometry, NMR spectroscopy, polarography, vapour-pressure osmometry, capillary zone electrophoresis, and other useful methods with the OPIUM computer program.
Submitted: Dec 22, 2000
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CORINA Update Link / Bad Link? 
A rule and data based system, that automatically generates three-dimensional atomic coordinates from the constitution of a molecule as expressed by a connection table or linear code, and which is powerful and reliable to convert large databases of several hundreds of thousand or even millions of compounds.
Submitted: Dec 16, 2000
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EGO Update Link / Bad Link? 
EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers. Supported parallel machines include the Hitachi SR8000, CRAY-T3E, IBM-SP2, Fujitsu VPP700, Parsytec-CC under PARIX and inhomogeneous clusters of UNIX workstations under PVM or MPI. EGO also runs sequentially on any decent UNIX workstation; even Windows95/NT PC's (with a GNU-C compiler) can be used.
Submitted: Oct 18, 2000
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ChemCalc Update Link / Bad Link? 
ChemCalc is a calculator that is more oriented towards chemistry. Although starting out as a console app, it is a hope that an X11 interface will be designed at a later time.
Submitted: Dec 21, 2000
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MolScript Update Link / Bad Link? 
MolScript is a program for displaying molecular 3D structures, such as proteins, in both schematic and detailed representations.
Submitted: Sep 30, 2000
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NMRPipe Update Link / Bad Link? 
NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. It is currently used in over 300 academic and commercial laboratories.
Submitted: Oct 09, 2000
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MPQC Update Link / Bad Link? 
MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers.
Submitted: Oct 18, 2000
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RRTree Update Link / Bad Link? 
RRTree is a program for relative-rate tests. It compares substitution rates between DNA or protein sequences grouped in phylogenetically defined lineages: Relative-Rate Tests with a tree.
Submitted: Sep 19, 2000
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ChemApp Update Link / Bad Link? 
ChemApp© provides the powerful calculation capabilities of ChemSage in the form of a programmer's library. It consists of a rich set of subroutines which provides all the necessary tools for the calculation of complex multicomponent, multiphase chemical equilibria and the determination of the associated energy balances.
Submitted: Jan 06, 2001
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MolScript Update Link / Bad Link? 
MolScript is a program for displaying molecular 3D structures, such as proteins, in both schematic and detailed representations.
Submitted: Oct 08, 2000
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MSMS Update Link / Bad Link? 
MSMS allows to compute very efficiently triangulations of Solvent Excluded Surfaces.
Submitted: Sep 12, 2000
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OpenRasMol Update Link / Bad Link? 
RasMol is a program for molecular graphics visualisation originally developed by Roger Sayle. This site is provided for the convenience of users and software developers of open source versions of RasMol.
Submitted: Dec 17, 2000
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XMolCalc Update Link / Bad Link? 
This is intended to be the chemists version of the X desktop calculator. It's customizable and the C-code is highly transparent.
Submitted: Dec 22, 2000
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VASP Data Viewer Update Link / Bad Link? 
This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package, a package for performing ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set. It displays iso-surfaces and slices of a three-dimensional data set, along with the atoms that make up the molecule the calculations were performed for, and allows symbolic bonds to be inserted between them.
Submitted: Dec 22, 2000
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VEGA Update Link / Bad Link? 
VEGA was developed to create a bridge between most of the molecular software packages, like BioDock, Quanta/CHARMm, Insight II, MoPac, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules.
Submitted: Oct 17, 2000
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Vitesse Update Link / Bad Link? 
Vitesse is a software package that computes likelihoods with the functionality of the LINKMAP and MLINK programs from LINKAGE. Vitesse uses the novel algorithms of set-recoding and fuzzy inheritance to reduce the number of genotypes needed for exact computation of the likelihood, which accelerates the calculation. It also represents multilocus genotypes locus-by-locus to reduce the memory requirements. The algorithms in Vitesse were developed and coded by Jeff O'Connell at the University of Pittsburgh.
Submitted: Nov 17, 2000
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ASC Update Link / Bad Link? 
EMBL's Analytic Surface Calculation Service, calculates the surface of a given PDB structure.
Submitted: Oct 19, 2000
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InSegT Update Link / Bad Link? 
In subdirectory InSegT are C++ programs (and a readme file, readme_insegt) for constructing feasible haplotype configurations and the corresponding segregation types on pedigrees. The haplotype configuration minimizes recombinations on the pedigree.
Submitted: Oct 20, 2000
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TOPAL Update Link / Bad Link? 
The TOPAL package checks for evidence of past recombination events, by looking for changes in the inferred phylogenetic tree TOPology between adjacent regions of a multiple sequence ALignment
Submitted: Oct 15, 2000
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Vienna RNA Package Update Link / Bad Link? 
A package for RNA secondary structure prediction and comparison consisting of a code library and several stand-alone programs for prediction and comparison.
Submitted: Sep 06, 2000
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WORLDMAP Update Link / Bad Link? 
WORLDMAP is easy-to-use software for exploring geographical patterns in diversity, rarity and conservation priorities from large biological datasets.
Submitted: Nov 01, 2000
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BAMBE Update Link / Bad Link? 
Bayesian Analysis in Molecular Biology and Evolution (BAMBE) is a free software package for the Bayesian analysis of phylogenies. The package includes programs for analyzing aligned DNA or RNA sequence data and allows data sets with gaps or indeterminate sites.
Submitted: Oct 15, 2000
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DASHA Update Link / Bad Link? 
DASHA is an interactive program designed to investigate dynamics of biomolecules, for which data of 15N or 13C heteronuclear relaxation are available from NMR measurements. Separate module DIFFC, included into the DASHA software, performs hydrodynamic calculations for proteins with known spatial structure. All input and output data could be easily presented in PostScript format.
Submitted: Oct 15, 2000
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NAMD Update Link / Bad Link? 
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code.
Submitted: Dec 08, 2000
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Progeny Update Link / Bad Link? 
Progeny Software allows you to view and analyze family history in both pedigree and data formats.
Submitted: Nov 17, 2000
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AutoScan Update Link / Bad Link? 
Unix-shell-script program AUTOSCAN automatically creates data files, uses MAKEPED (converts pre-linkage format files to linkage format), DOWNFREQ (estimates allele frequencies from pedigree data), and PEDCHECK (Mendelian checking) programs and finally starts statistical analyses via the ANALYZE package. ANALYZE performs parametric linkage analysis (MLINK), nonparametric affected sib-pair analysis (ASP), family-based association analysis (TDT, HRRR), and homogeneity testing (HOMOG). Input files for AUTOSCAN are the pedigree files for all chromosomes,the disease model file, the number of loci file, and the ANALYZE input file.The AUTOSCAN also allows easy handling of several phenotype traits and trait features by only changing the disease model file after each run.
Submitted: Nov 17, 2000
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Caspar Update Link / Bad Link? 
CASPAR is an exploratory program to study the genetics of complex (polygenic) diseases. Given genetic information about families at multiple loci, it allows the user to explore hypotheses about how different factors may be involved in disease susceptibility of polygenic diseases. It semi-automatically and rapidly does an extended form of Affected Sibling Pair (ASP) tests for subset of families defined by their characteristics at one or more loci. The main advantage of CASPAR over othe ASP software packages is that CASPAR allows the user to do linkage analysis at one locus, conditional on the status of another locus, while properly accounting for the multiple statistical testing that is being done.
Submitted: Nov 17, 2000
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DIALIGN Update Link / Bad Link? 
DIALIGN is a novel program for multiple alignment developed by Burkhard Morgenstern et al. While standard alignment methods rely on comparing single residues and imposing gap penalties, DIALIGN constructs pairwise and multiple alignments by comparing whole segments of the sequences. No gap penalty is used. This approach is especially efficient where sequences are not globally related but share only local similarities, as is the case with genomic DNA and with many protein families.
Submitted: Dec 03, 2000
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FSAP Update Link / Bad Link? 
The Fristensky Sequence Analysis Package (formerly Cornell Sequence Analysis Package) has proven to be a versatile, reliable, and highly portable suite of programs for sequence analysis. At the heart of the package is NUMSEQ a sequence manipulation program that provides a large number of options for presentation of sequence data, as well as facilitating simulation of operations such as translation, subcloning and ligation.
Submitted: Oct 08, 2000
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Pedcheck Update Link / Bad Link? 
Program for detecting marker typing incompatibilities in pedigree data.
Submitted: Nov 17, 2000
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PovChem Update Link / Bad Link? 
PovChem takes three-dimensional chemical information in the Protein Data Bank format, constructs a model, and outputs a plain-text file that contains that model in the POV-Ray format.
Submitted: Sep 12, 2000
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Sparky Update Link / Bad Link? 
Sparky is a graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers.
Submitted: Oct 09, 2000
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BOREL Update Link / Bad Link? 
BOREL is a set of programs for evaluating sibship relationships, written by Dr. Ian Painter (1995).
Submitted: Oct 20, 2000
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fastDNAml Update Link / Bad Link? 
fastDNAml is a program derived from Joseph Felsenstein's version 3.3 DNAML (part of his PHYLIP package). Users should consult the documentation for DNAML before using this program. fastDNAml is an attempt to solve the same problem as DNAML, but to do so faster and using less memory, so that larger trees and/or more bootstrap replicates become tractable.
Submitted: Oct 15, 2000
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HAPPY Update Link / Bad Link? 
A software package for Multipoint QTL Mapping in Genetically Heterogeneous Animals.
Submitted: Nov 17, 2000
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NAB Update Link / Bad Link? 
Nucleic acid builder (nab) is a high-level language that facilitates manipulations of macromolecules and their fragments. nab uses a C-like syntax for variables, expressions and control structures (if, for, while) and has extensions for operating on molecules (new types and a large number of builtins for providing the necessary operations).
Submitted: Sep 30, 2000
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PAML Update Link / Bad Link? 
PAML is a program package for phylogenetic analyses of DNA or protein sequences using maximum likelihood.
Submitted: Sep 05, 2000
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RHMAPPER Update Link / Bad Link? 
RHMAPPER is a software package for creating radiation hybrid maps. It was designed to accommodate very large scale radiation hybrid maps, and has been used successfully to create whole genome maps containing thousands of markers at the Whitehead Institute/MIT Center for Genome Research.
Submitted: Sep 19, 2000
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ANCML Update Link / Bad Link? 
The program ANCML estimates ancestor states for a continuous trait, and provides a "standard error" for the marginal distribution of each estimate.
Submitted: Sep 05, 2000
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MPQC Update Link / Bad Link? 
MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers.
Submitted: Jan 06, 2001
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