Alternatives and similar repositories for chemistry_drawer

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

• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 3 weeks ago
• Shualdon / QupKake
  ☆32Updated last year
• NREL / m2p
  ☆34Updated 3 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆107Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 4 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆65Updated 9 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• PodewitzLab / PyConSolv
  ☆25Updated 3 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated last month
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆43Updated 3 weeks ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 3 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆61Updated last month
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆103Updated 5 months ago
• whitead / synspace
  Synthesis generative model
  ☆47Updated 6 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆73Updated 5 months ago