Top 10 Python cheminformatic Projects

deep_gcns_torch

1 1,104 0.0 Python

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

2 588 9.2 Python

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

www.influxdata.com sponsored

Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
aizynthfinder

3 529 6.7 Python

A tool for retrosynthetic planning
datamol

1 424 9.0 Python

Molecular Processing Made Easy.
PubChemPy

1 357 0.0 Python

Python wrapper for the PubChem PUG REST API.
asciiMol

5 350 2.8 Python

Curses based ASCII molecule viewer for terminals.

Project mention: How would you work effectively with an extremely slow 56Kbps connection? | /r/linux | 2023-12-05

Eventually I'll explore also the Mosh shell to deal with connection instabilities, but so far a disconnect would not cause any data loss, I just have to reconnect and Tmux will resume everything. Heck, I've even gone as far as visualizing molecules in 3D with ASCII MOL (https://github.com/dewberryants/asciiMol).

ScaffoldGraph

1 158 2.7 Python

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

workos.com sponsored

The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.
clamp

1 78 6.9 Python

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)
PDN

1 57 0.0 Python

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
Scopy

1 39 10.0 Python

An integrated negative design python library for desirable HTS/VS database design

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).