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Lists (9)
📊 analysis
7 repositories
⭐ cheminformatics
42 repositories
🔮 Future ideas
33 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
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
Explainer for black box models that predict molecule properties
Contains developing code base for predicting impurities.
Converts an xyz file to an RDKit mol object
Automatically extract chemical information from scientific documents
Text mining of chemical reactions
Learning in infinite dimension with neural operators.
Language models for drug discovery using torchrl
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
Efficient Python Tricks and Tools for Data Scientists
Python library for optimizing molecular structures and determining chemical reaction pathways.
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
Generate 3D transition state geometries with GNNs
A Comprehensive Topological Complexity Indicator for Small Molecules
Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)
CREST - A program for the automated exploration of low-energy molecular chemical space.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
A foundational package for molecular predictive modelling