Top 6 Python molecule Projects

EquiBind

2 452 0.0 Python

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
datamol

1 424 9.0 Python

Molecular Processing Made Easy.
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.
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).

gnn-lspe

3 214 0.0 Python

Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
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.
PDN

1 57 0.0 Python

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

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).