Alternatives and similar repositories for QSPRpred:

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 weeks ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 3 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated 3 weeks 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…
  ☆29Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆42Updated 3 weeks ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated last month
• DrugBud-Suite / CADD_Vault
  ☆47Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆141Updated 4 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 3 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆77Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 4 months ago
• molecularinformatics / roshambo
  ☆78Updated 8 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• coleygroup / sparrow
  ☆50Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated 3 weeks ago
• molecularinformatics / Computational-ADME
  ☆85Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆86Updated this week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆69Updated last month
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 2 weeks ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆57Updated 9 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated last month
• 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.
  ☆48Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆38Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago