Alternatives and similar repositories for pkasolver

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆47Updated 2 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆43Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆50Updated 3 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆50Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆90Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆63Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 6 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆84Updated 2 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆57Updated 5 months ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆83Updated 7 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 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".
  ☆41Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆69Updated last week
• RPirie96 / RGMolSA
  ☆35Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆67Updated 2 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆114Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• molecularinformatics / roshambo
  ☆89Updated last year
• czodrowskilab / VSFlow
  ☆98Updated 8 months ago