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
Computational chemistry library in python
A Python parser for CASTEP fmt files (densities, potentials etc.)
Pitzer model for chemical activities in aqueous solutions
A PyBEL extension for interconversion with CX
Band alignment plotting tool
Automates creation and post-processing of quantum chemical calculations
Open Source PEM Cell Simulation Tool
An interface between molecules and machine learning
A module for manipulating Slater determinants.
A scientific visualization and analysis software for particle simulation data
Python API with a database of atomic properties for elements in the periodic table
RDKit Cheminformatics Library
nmrml2isa - nmrML to ISA-Tab parsing tool
A reader of JCAMP-DX spectral data files
Light-weight ASE calculator wrapper for Quantum Espresso.