czodrowskilab / Multiprotic-pKa-Processing

Related projects ⓘ

Alternatives and complementary repositories for Multiprotic-pKa-Processing

• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆10Updated 2 years ago
• czodrowskilab / pka
  ☆10Updated 5 years ago
• MarcusOlivecrona / MolExplorer
  A lightweight visualization tool for molecules and their properties
  ☆13Updated 7 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆16Updated 4 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆9Updated 5 years ago
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆11Updated 3 years ago
• iwatobipen / QSAR_TOOLBOX
  tools for building qsar models
  ☆14Updated 5 years ago
• DGadaleta88 / data_curation_workflow
  ☆12Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆23Updated 6 months ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• pfizer-opensource / torsional-strain
  ☆20Updated last year
• rdkit / UGM_2019
  ☆16Updated 5 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆16Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated 10 months ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆18Updated 8 months ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆24Updated 4 months ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆31Updated last year