Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Updated
May 7, 2024 - C++
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A deep learning framework for molecular docking
Universal cheminformatics toolkit, utilities and database search tools
Library for reading and writing chemistry files
A Cuda/Thrust implementation of fingerprint similarity searching
A framework for rapidly mining structural information from the Protein Data Bank
A system for rapid identification and analysis of metal-organic frameworks
A free (open source), cross-platform tool for spectroscopic data analysis and imaging
C++/Python Library for Systematic Chemical Space Exploration
[paused development] Large scale concurrent chemical search using RDKit cartridge, Oat++ and native Postgres & C++ features.
Fork of the official sources for the RDKit library
View PDB and MOL file's 3D structures
A python wrapper for Imago OCR
C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.
MoleKing is a python module for chemists aiming to add common principles to python. This module adds new types of python variables, MoleKing_Molecule; MoleKing_Atom; MoleKing_SupraMolecule, and MoleKing_Output, alongside many features considered common knowledge among chemists.
A C++ implementation of an OFDFT based molecular force field model.
A computational chemistry tool kit including file handling and molecular manipulation tools.
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
Wiswesser Line Notation Project
Topino: A graphical tool for assessment of molecular-stream separations
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