MayaChemTools
This entry published by the Free Software Foundation.
MayaChemTools
http://www.mayachemtools.org
MayaChemTools is a growing collection of Perl scripts, modules, and classes to support day-to-day computational discovery needs. The current release of MayaChemtools provides command line scripts for the following tasks:
- Manipulation of SD, CSV/TSV, Sequence/Alignments, and PDB files
- Analysis of data in SD, CSV/TSV, and Sequence/Alignments files
- Information about data in SD, CSV/TSV, Sequence/Alignments, PDB, and fingerprints files
- Exporting data from Oracle and MySQL tables into text files
- Properties of periodic table elements, amino acids, and nucleic acids
- Generation of fingerprints corresponding to atom neighborhoods, atom types, E-state indicies, extended connectivity, MACCS keys, path lengths, topological atom pairs, topological atom triplets, topological atom torsions, topological pharmacophore atom pairs, and topological pharmacophore atom triplets
- Generation of fingerprints with atom types corresponding to atomic invariants, DREIDING, E-state, functional class, MMFF94, SLogP, SYBYL, TPSA and UFF
- Calculation of similarity matrices using a variety of similarity and distance coefficients
- Calculation of physicochemical properties including rotatable bonds, van der Waals molecular volume, hydrogen bond donors and acceptors, logP (SLogP), molar refractivity (SMR), topological polar surface area (TPSA), and so on
Documentation
http://www.mayachemtools.org/docs/html/index.html
Licensing
| License | Verified by | Verified on | Notes |
|---|---|---|---|
| LGPLv3 | Kelly Hopkins | 2455389.512 July 2010 |
Leaders and contributors
| Contact(s) | Role |
|---|---|
 Manish Sud | Maintainer |
Resources and communication
| Audience | Resource type | URI |
|---|---|---|
| Bug Tracking,Developer,Help,Support | mailto:msud@san.rr.com |
Software prerequisites
Click here if you'd like to report a problem or make a suggestion that could
This entry (in part or in whole) was last reviewed on 12 July 2010.
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This page was last modified on 12 April 2011, at 14:44.