Alternatives and similar repositories for HiTEA:

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

• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆39Updated 5 months ago
• w-jaworski / AtomMap
  ☆13Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆26Updated 7 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆22Updated last month
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆15Updated 7 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆51Updated 4 months ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆18Updated 4 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 10 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated 3 weeks ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• molecularinformatics / roshambo
  ☆73Updated 6 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆40Updated 4 years ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 4 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 11 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆41Updated 6 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆44Updated last month
• coleygroup / sparrow
  ☆46Updated this week
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆63Updated 2 months ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆46Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• molecularinformatics / Computational-ADME
  ☆82Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆63Updated 2 months ago