Alternatives and similar repositories for HiTEA

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

• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆109Updated 5 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 10 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆19Updated last year
• schwallergroup / minerva
  ☆19Updated 2 weeks 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
• coleygroup / sparrow
  ☆60Updated 6 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆84Updated 11 months ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆64Updated last year
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆52Updated 2 weeks ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 5 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆59Updated last month
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆83Updated 3 weeks ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆69Updated 11 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆96Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 8 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆76Updated 6 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆106Updated last week
• w-jaworski / AtomMap
  ☆13Updated 2 years ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆62Updated 2 weeks ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆25Updated 7 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago