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Lists (9)
📊 analysis
7 repositories
⭐ cheminformatics
42 repositories
🔮 Future ideas
34 repositories
🌵 Just for fun
Interesting code. It may not necessary, but truely offer a lot fun.2 repositories
💡 molecular symmetry
methods to define the symmtry of a molecule6 repositories
📦 QM_tools
quantum chemistry tools24 repositories
👋 retrosynthesis
7 repositories
🍨 thermochem
solvation property, solubility6 repositories
Starred repositories
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written in Python
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All Algorithms implemented in Python
Code for the manim-generated scenes used in 3blue1brown videos
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Learning in infinite dimension with neural operators.
Graphormer is a general-purpose deep learning backbone for molecular modeling.
Message Passing Neural Networks for Molecule Property Prediction
Statistical package in Python based on Pandas
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Clean APIs for data cleaning. Python implementation of R package Janitor
⚛️ A module for solving and visualizing the Schrödinger equation.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Automatically extract chemical information from scientific documents
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…
Converts an xyz file to an RDKit mol object
Descriptor computation(chemistry) and (optional) storage for machine learning
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.