A computational chemistry tool kit including file handling and molecular manipulation tools.
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Updated
May 17, 2024 - C++
A computational chemistry tool kit including file handling and molecular manipulation tools.
Topino: A graphical tool for assessment of molecular-stream separations
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
Wiswesser Line Notation Project
Ruby GEM for RDKit (cheminformatics toolkits)
chemical viewer
an OOP solution to get a xyz file of a chemical structure and do its rotation in CPP (and visualise the rotation using the molden package)
Simple utility to convert molecules to CDXML format using Indigo toolkit
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 python wrapper for Imago OCR
Fork of the official sources for the RDKit library
View PDB and MOL file's 3D structures
[paused development] Large scale concurrent chemical search using RDKit cartridge, Oat++ and native Postgres & C++ features.
C++/Python Library for Systematic Chemical Space Exploration
A free (open source), cross-platform tool for spectroscopic data analysis and imaging
A system for rapid identification and analysis of metal-organic frameworks
A framework for rapidly mining structural information from the Protein Data Bank
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