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mol_gen

Molecule generation and optimization

molecule_discovery

matter.farm, 7x7 beijing project w/ Sean Raspet

molencoder

Molecular AutoEncoder in PyTorch

molvs

Molecule Validation and Standardization

msm_bind

ncatsfind

Chrome plugin for resolving / rendering chemical structures from names and images.

neural_reaction_fingerprint

new_logbb_classification

ochem_predict_nn

oddt

Open Drug Discovery Toolkit

opendmpk

Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.

openmoldb

Django based chemical database/inventory

osra

OSRA source from http://cactus.nci.nih.gov/osra/

patentpublicdata

Utility tools to help download and parse patent data made available to the public

perses

Experiments with expanded ensembles to explore chemical space

pk-sim

PK-Sim® is a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling

pk_predict

Predict small molecules's clearance, half-life, distribution of volume and mean residence time.

pka

ppb

Plasma Protein Binding Rate Prediction Software

proteindescriptor

a protein descriptor for site prediction

proteins_plus_examples

Examples on how to use the proteins.plus API

proteins_plus_server

Backend server of the proteins.plus web application

pubchempy

Python wrapper for the PubChem PUG REST API.

public-pddi-analysis

migrates from swat-4-med-safety/SW-DDI-catalog/drug-drug-interactions

pytorch-seq2seq

An open source framework for seq2seq models in PyTorch.

qadmet

GUI of ADMET prediction

qfit_ligand

Build multi-conformer models for ligands

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

qsar_toolbox

tools for building qsar models

rdeditor

Simple RDKit molecule editor GUI using PySide