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The Top 23 Python Chemistry Open Source Projects

Open source projects categorized as Python Chemistry
Categories > Science > Chemistry
Opencap ⭐ 12
An open source program for the description of metastable electronic states in molecules.
most recent commit a year ago
Chemcheck ⭐ 12
PyCanChemAndYouCan2! A tool to check chemistry, in the form of chemkin and cantera files.
most recent commit 4 months ago
Wick ⭐ 12
Symbolic manipulation of operator strings for quantum chemistry
most recent commit a year ago
Molpher Lib ⭐ 12
C++/Python Library for Systematic Chemical Space Exploration
most recent commit 3 years ago
Intro_python_chemists ⭐ 12
An open-source, online textbook introducing Python programming to chemistry students
most recent commit 3 years ago
Galaxy Tools Compchem ⭐ 12
📣 Galaxy Tools for Computational Chemistry
most recent commit 6 months ago
Ternary_diagram ⭐ 12
This package makes it easier for you to draw beautiful ternary diagram without pymatgen.
total releases 16most recent commit 8 months ago
Lewisnet 1 ⭐ 12
A deep convolutional neural network for classifying images of organic molecular structures.
most recent commit 6 years ago
Moleview ⭐ 11
MoleView: A Fast and lightweight plug-in for 3D molecular visualization
total releases 2most recent commit 3 years ago
Atomlite ⭐ 11
A SQLite chemical database.
most recent commit 6 months ago
Paccmann_chemistry ⭐ 11
Generative models of chemical data for PaccMann^RL
most recent commit a year ago
Md Alaninedipeptide ⭐ 11
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
most recent commit 4 months ago
Pumml ⭐ 11
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
total releases 2most recent commit 3 years ago
Chemistry ⭐ 11
Simulation of organic chemistry reactions has been moved here
most recent commit 8 years ago
Moldoc ⭐ 11
Make better chemistry documentation.
dependent packages 1total releases 9most recent commit 10 months agopypi moldoc} Downloads
Unlocknn ⭐ 11
A Python package for adding uncertainties to neural network models of chemical systems.
total releases 2most recent commit 2 years ago
Qiskit Aqua Interfaces ⭐ 11
qiskit-aqua-interfaces provides command-line and graphical interfaces for executing experiments using Qiskit Aqua.
total releases 3most recent commit 4 years ago
Caos ⭐ 11
Main repository for the CAOS language.
most recent commit 8 years ago
Deepnano ⭐ 10
most recent commit 5 years ago
Qcdb ⭐ 10
Databases and Interoperability in Quantum Chemistry
most recent commit 6 years ago
Qc_pymol ⭐ 10
Scripts for using pymol together with quantum chemistry programs
most recent commit 6 months ago
Cctk ⭐ 10
Python-based library for working with computational chemistry files
total releases 33most recent commit 4 months ago
Mdsapt ⭐ 10
SAPT energy calculator built using MDAnalysis and Psi4
most recent commit 5 months ago
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