Alternatives and similar repositories for HiTEA

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

• osmoai / osmordred
  Mordred port in cpp
  ☆54Updated 11 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆60Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆85Updated 3 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆51Updated last year
• w-jaworski / AtomMap
  ☆13Updated 2 years ago
• torbengutermuth / SmartChemist
  ☆52Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆98Updated 2 weeks ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆53Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆46Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆19Updated last year
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆49Updated 2 years ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆46Updated 11 months ago
• coleygroup / sparrow
  ☆62Updated 7 months ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆150Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆110Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 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…
  ☆51Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆64Updated 2 years ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆112Updated last week
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 6 months ago
• mqcomplab / MultipleComparisons
  ☆40Updated 3 years ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆63Updated 2 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 10 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆57Updated last year
• schwallergroup / minerva
  ☆19Updated last month