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
  ☆74Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 7 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆41Updated 9 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…
  ☆53Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 3 months ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆52Updated 2 months ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆60Updated 2 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆67Updated this week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• molecularinformatics / roshambo
  ☆80Updated 9 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆43Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆73Updated this week
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆58Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• Steinbeck-Lab / cheminformatics-microservice
  This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
  ☆41Updated this week
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆72Updated 2 weeks ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated last month
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆41Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆90Updated this week
• coleygroup / sparrow
  ☆51Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 4 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago