StructureGenerator / surgeLinks
A Fast Chemical Graph Generator
☆91Updated last week
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☆77Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- psi4+RDKit☆104Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Molecular bloom filter tool☆128Updated 5 months ago
- Sire Molecular Simulations Framework☆62Updated last week
- A Python toolbox to work with molecular similarity☆43Updated 4 months 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…☆55Updated last year
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- A molecular identifier and descriptor for all domains of chemistry.☆25Updated 3 weeks ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- CGRs, molecules and reactions manipulation☆51Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Synthesis generative model☆48Updated 8 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 weeks ago
- Synthetic Bayesian Classification☆47Updated 5 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆84Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago