Alternatives and similar repositories for QSPRpred:

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

• PatWalters / TS
  Thompson Sampling
  ☆65Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated last week
• molecularinformatics / roshambo
  ☆74Updated 6 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• DrugBud-Suite / CADD_Vault
  ☆43Updated this week
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆48Updated this week
• knu-lcbc / MolForge
  ☆21Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆82Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆67Updated 2 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆69Updated 3 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…
  ☆25Updated last year
• coleygroup / sparrow
  ☆46Updated last week
• 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.
  ☆46Updated 4 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 5 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 5 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 last month
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆38Updated this week
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆63Updated last month