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 2 weeks ago
• Shualdon / QupKake
  ☆32Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆107Updated 2 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 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
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆68Updated 10 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 5 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• PodewitzLab / PyConSolv
  ☆25Updated 4 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆42Updated 3 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆46Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated last month
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆55Updated last month
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆45Updated 9 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 2 months ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆93Updated last week
• drazen-petrov / SMArt
  ☆30Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆57Updated last week
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 2 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆82Updated 4 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆89Updated 3 weeks ago