Alternatives and similar repositories for UDM

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

• aspuru-guzik-group / kraken
  Code to compute electronic and steric features to create a database of ligands and their properties
  ☆15Updated 3 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆33Updated 4 years ago
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• lamalab-org / MoleculeBind
  MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…
  ☆19Updated last week
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆43Updated last week
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated last month
• TUCAN-nest / TUCAN
  A molecular identifier and descriptor for all domains of chemistry.
  ☆24Updated 6 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆13Updated 9 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 7 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆41Updated 10 months ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 2 weeks ago
• rsc-ontologies / rxno
  Name Reaction Ontology
  ☆42Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated this week
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• IUPAC / IUPAC_SMILES_plus
  IUPAC SMILES+ Specification
  ☆37Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• jensengroup / mbh_catalyst_ga
  Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
  ☆10Updated 11 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 9 months ago