MayaChemTools: Home

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 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

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.