Alternatives and similar repositories for surge

Users that are interested in surge are comparing it to the libraries listed below

• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 6 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆50Updated 3 years ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆126Updated 3 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• rinikerlab / Ensembler
  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
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆73Updated 5 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆103Updated 6 months ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆70Updated 3 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆82Updated 4 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 2 months ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆68Updated 7 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 5 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated 2 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆84Updated 7 months ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆75Updated 3 weeks ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆89Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆58Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆131Updated last week
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated last month
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 10 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago