chemoinformatics topic

psi4+RDKit

Mishima-syk

The Biochemical Algorithms Library

BALL-Project

3D pharmacophore signatures and fingerprints

DrrDom

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

zotko

Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.

xieguigang

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

topazape

D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.

arpitnarechania

Chemoinformatics toolkit with support for inorganic molecules

qcscine

chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search

longemen3000

Chemoinformatics tool for ligand-based virtual screening

UnixJunkie