⚗ A package useful for chemistry written in Python
BSD-2-CLAUSE License
∫ Straightforward numerical integration of systems of ordinary differential equations
A computer algebra system written in pure Python
PyPSA: Python for Power System Analysis
QM-based enzyme model generation and validation.
ML4Chem: Machine Learning for Chemistry and Materials
Solve symbolically defined systems of non-linear equations numerically.
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
The python 3 version of mol2chemfig package. 🛠️pip install mol2chemfigPy3
A lightweight python-only library for reading and writing SMILES strings
Blender extensions for illustrations of phonons
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
Python tools for analysis of chemical compounds.
The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate ...
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
A package for the sparse identification of nonlinear dynamical systems from data