cheminformatics topic

A python module for manipulating cartesian and internal coordinates.

mcocdawc

基于osra的化学结构式识别工具

def-fun

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

samoturk

A curated list of Cheminformatics libraries and software.

hsiaoyi0504

Robust, flexible and resource-efficient pipelines using Go and the commandline

scipipe

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

lightaime

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

UCLCheminformatics

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

CalebBell

Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science

mims-harvard

Open Drug Discovery Toolkit

oddt