with the selected classifier
Add-on to pymatgen for diffusion analysis.
smiview is a command-line, text-mode tool to show the structure of a SMILES string.
Python interface to IsoSpec++ isotopic envelope calculator library
The python chemistry library you were waiting for
NOMAD - A blackbox optimization software
Computational chemistry library in python
Pitzer model for chemical activities in aqueous solutions
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.
Python package for preparing small molecule for docking
nmrml2isa - nmrML to ISA-Tab parsing tool
A reader of JCAMP-DX spectral data files
Light-weight ASE calculator wrapper for Quantum Espresso.
Python package to extend Airflow functionality with CWL v1.1 support
MATE for Dummies. Scienta Omicron MATE Scripting System in Python
Core ChEMBL python ORM model for data exports and migration
KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
Python implementation of the QED descriptor (Quantitative Estimation of Druglikeness)
An Artificial Chemistry Tookit
Python binding for Stallone java library