Alternatives and similar repositories for UGM_2022

Users that are interested in UGM_2022 are comparing it to the libraries listed below

• PatWalters / workshop
  ☆64Updated 4 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• molecularinformatics / roshambo
  ☆81Updated 10 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆69Updated 2 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 6 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆49Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 4 months ago
• rdkit / PREFER
  ☆28Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• coleygroup / sparrow
  ☆52Updated 2 weeks ago
• molecularinformatics / Computational-ADME
  ☆89Updated last year
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 2 weeks ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆63Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆44Updated last month
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆79Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 9 months ago