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
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆76Updated 7 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 7 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆128Updated 4 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 7 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated 3 months 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
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆50Updated 3 years ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆62Updated 2 weeks ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆91Updated 3 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆57Updated 2 weeks ago
• whitead / synspace
  Synthesis generative model
  ☆48Updated 8 months ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆34Updated 2 years ago
• MehmetAzizYirik / MAYGEN
  MAYGEN is an open source chemical structure generator based on the orderly graph generation method.
  ☆53Updated 7 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated last month
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆68Updated 9 months 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.
  ☆83Updated 3 weeks ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆91Updated last week
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 7 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆80Updated last week
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 3 months ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆46Updated last week
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆56Updated 2 weeks ago