openochem / openochem

Related projects ⓘ

Alternatives and complementary repositories for openochem

• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆23Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Multi-instance ML for ligand bioactivity prediction
  ☆54Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• molecularinformatics / Computational-ADME
  ☆71Updated 9 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆18Updated 8 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• markusorsi / mapchiral
  Chiral version of the MinHashed Atom-Pair Fingerprint
  ☆18Updated last month
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆55Updated 9 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆33Updated last month
• mqcomplab / MultipleComparisons
  ☆33Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆32Updated last month
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆30Updated 4 years ago
• DrugBud-Suite / CADD_Vault
  ☆28Updated last week
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆43Updated 2 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆29Updated 10 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• PatWalters / workshop
  ☆62Updated 3 years ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆33Updated last month
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month