StructureGenerator / surge
A Fast Chemical Graph Generator
☆80Updated 2 years ago
Alternatives and similar repositories for surge
Users that are interested in surge are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Converts clipboard content to smiles and much more☆61Updated 11 months ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆38Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Structure-informed machine learning for kinase modeling☆54Updated this week
- Δ-QML for medicinal chemistry☆101Updated last week
- Library for processing molecules and reactions in python way☆44Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- ☆64Updated last year
- ☆27Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Sire Molecular Simulations Framework☆54Updated this week
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- The official repository of Uni-pKa☆59Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- A collection of cheminformatics scripts that use rdkit☆64Updated 2 years ago
- Synthetic Bayesian Classification☆42Updated 4 years ago
- The Chemical Data Processing Toolkit☆89Updated this week
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago