synspace

ml4chem

ML4Chem: Machine Learning for Chemistry and Materials

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

enzyASM

A toolkit for enzyme active site modeling (ASM).

nlcc

Natural language computational chemistry command line interface.

mat_discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemi...

QMzyme

QM-based enzyme model generation and validation.

GPT-Synthesizer

Software design & development with AI

chem_interp

use interpretable machine learning to explain chemical reactions

aescore

Learning Protein-Ligand Affinity with Atomic Environment Vectors

GeoMol

chemistry_tools

Python tools for analysis of chemical compounds.

pysmiles

A lightweight python-only library for reading and writing SMILES strings

CCSD

Combinatorial Complex Score-based Diffusion model using stochastic differential equations

symd

N-Dimensional MD engine with symmetry group constraints written in C

auto-paper

The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate ...