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3drotation

Conversion of different representation of SO(3): quaternions, spherical coordinates, hopf coordinates and Axis-Angle in python

500lines

500 Lines or Less

anytree

Python tree data library

ase_ani

ANI-1 neural net potential with python interface (ASE)

auto.js

A UiAutomator on android, does not need root access

autorungamess

auto RUN a lot of GAMESS jobs

biotite

A comprehensive library for computational molecular biology

can-ai-do

Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets

conda-rdkit

Conda build recipe for the rdkit

crem

CReM: chemically reasonable mutations framework

cryptosite

Library for prediction of cryptic binding sites

deep-review

A collaboratively written review paper on deep learning, genomics, and precision medicine

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dgl-lifesci

Python package for graph neural networks in chemistry and biology

dl4sbdd

Deep Learning for Structure-Based Drug Design

dpgen

The deep potential generator

dtnn

Deep Tensor Neural Network

dvc

🦉 ML Experiments Management with Git

forest-confidence-interval

Confidence intervals for scikit-learn forest algorithms

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

gh2md

Export Github repository issues and pull requests to a single, readable markdown file

gnina

gnina is not smina/vina

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

isormsd

calculating RMSD between 2 conformers with different atom names

jimmylv.github.io

:bowtie: Agile Learning based on GitHub issues, KEEP Retrospection and Introspection! Thanks to @GitHub https://jimmylv.github.io/issues/

kdtree

A Python implementation of a kd-tree

lammps

Public development project of the LAMMPS MD software package