Alternatives and similar repositories for EvalRetro

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

• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆42Updated last month
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• w-jaworski / AtomMap
  ☆13Updated 2 years ago
• emmaking-smith / HiTEA
  The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…
  ☆12Updated last year
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated last year
• 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…
  ☆23Updated last month
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆27Updated 4 months ago
• coleygroup / sparrow
  ☆55Updated 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 11 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆69Updated 3 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆78Updated 2 weeks ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆43Updated this week
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 2 months ago
• schwallergroup / minerva
  ☆15Updated 3 months ago
• syngenta / linchemin
  Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …
  ☆41Updated 3 months ago
• POSidorov / DOPtools
  ☆30Updated 2 weeks ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated last month
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 9 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 3 weeks ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated 11 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 9 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆31Updated last week
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆62Updated last year