Alternatives and similar repositories for QSPRpred:

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

• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆63Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• molecularinformatics / roshambo
  ☆73Updated 6 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated 2 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆65Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• DrugBud-Suite / CADD_Vault
  ☆43Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• 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 11 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆44Updated last month
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆37Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆138Updated 2 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• 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…
  ☆51Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• 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
• RPirie96 / RGMolSA
  ☆33Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 4 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆39Updated 5 months ago
• coleygroup / sparrow
  ☆46Updated this week
• czodrowskilab / VSFlow
  ☆86Updated 2 weeks ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• 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
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆62Updated this week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month