chemistry topic
faunus
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
awesome-python-chemistry
A curated list of Python packages related to chemistry
mendeleev
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
cloud-pipeline
Cloud agnostic genomics analysis, scientific computation and storage platform
opem
OPEM (Open Source PEM Fuel Cell Simulation Tool)
ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
TensorMol
Tensorflow + Molecules = TensorMol
chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
TDC
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science