Alternatives and similar repositories for Chemoinformatics-compiliation

Users that are interested in Chemoinformatics-compiliation are comparing it to the libraries listed below

• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 6 months ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 7 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 7 months ago
• elvismartis / smile2dock
  Smile2dock is a one stop molecular converter for docking programs
  ☆19Updated 3 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆46Updated 2 years ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months 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
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆56Updated 4 months ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆34Updated 3 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆56Updated 5 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 7 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆54Updated 6 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• molecularinformatics / roshambo
  ☆88Updated last year
• THGLab / SynLlama
  Code Space of SynLlama
  ☆34Updated 4 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆32Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 5 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆111Updated 3 weeks ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated 3 weeks ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆80Updated last month
• mqcomplab / MultipleComparisons
  ☆39Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago