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autodock-vina

AutoDock Vina

c-feldmann.github.io

chembl_extraction

compchemkit

Classes and functions useful for chemoinformatics.

lassohighlight

Tool to add substructure highlighting to molecules drawn with RDKit

lilly_medchem_smarts

Lilly MedChem Rules define molecular pattern associated with promiscuous behavior, encoded in a custom format understood only by corresponding ruby code.This repo aims to translate those pattern to SMARTS so that they can be used independently.

pdbpython

The scope of this module is downloading or reading PDB-Files and subsequently parsing them

psi4_examples

Examles for Psi4

pymoo

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

quickgoproteinannotation

Tool to retrieve predefined protein functions

rdkit_heatmaps

A package to draw custom heatmaps on molecular depictions of RDKit

scikit-mol

scikit-learn classes for molecular vectorization using RDKit

simple_activity_landscapes

sklearn_x_rdkit

tool to prepare rdkit fingerprints for sklearn input

uniprotclient

A Python-package for convenient access to information provided by UniProt.