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
- 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 MySQL, Oracle and PostgreSQL tables into text files
- Properties of periodic table elements, amino acids and nucleic acids
- Elemental analysis
- Support for multiple valence and aromaticity models
- 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), molecular complexity and so on
- Similarity searching using fingerprints
Review the documentation for further details.
MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the
GNU LGPL as published by the Free Software Foundation.