Alternatives and similar repositories for molminer

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

• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 7 years ago
• chembl / surechembl-data-client
  A collection of scripts for retrieving, storing, and querying SureChEMBL data.
  ☆41Updated last year
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆34Updated 2 years ago
• rdkit / benchmarking_platform
  ☆29Updated 3 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 7 years ago
• rsc-ontology / rxno
  Name Reaction Ontology
  ☆44Updated 2 weeks ago
• edbeard / ChemSchematicResolver
  Python toolkit for resolving chemical schematic diagrams.
  ☆43Updated 5 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• pandegroup / reaction_prediction_seq2seq
  ☆67Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆48Updated 5 years ago
• connorcoley / scscore
  ☆113Updated 5 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆19Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆93Updated 4 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated 2 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 7 months ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 months ago
• kheyer / Retrosynthesis-Prediction
  Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
  ☆66Updated 6 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆97Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 3 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆71Updated 4 years ago