Alternatives and similar repositories for EvalRetro

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

• 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 2 months ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆27Updated 3 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 10 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago
• coleygroup / sparrow
  ☆52Updated 2 weeks ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 9 months 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
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 7 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• w-jaworski / AtomMap
  ☆13Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• schwallergroup / minerva
  ☆12Updated 2 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated last month
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆47Updated 2 years ago
• torbengutermuth / SmartChemist
  ☆40Updated last week
• frog2000 / Spacial-Score
  A Comprehensive Topological Complexity Indicator for Small Molecules
  ☆17Updated 10 months ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated 9 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆77Updated last week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 8 months ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• syngenta / linchemin
  Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …
  ☆40Updated 2 months ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆38Updated last month
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆13Updated 3 years ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆48Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆11Updated 8 months ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago