UnixJunkie / dimorphite_dl

Related projects: ⓘ

• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 4 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆29Updated 4 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆49Updated 2 months ago
• mqcomplab / MultipleComparisons
  ☆32Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆34Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆22Updated 4 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆39Updated 5 months ago
• knu-lcbc / MolForge
  ☆18Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆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.
  ☆41Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆70Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 8 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆25Updated 2 weeks ago
• coleygroup / rdcanon
  SMARTS sanitization
  ☆22Updated last week
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• samplchallenges / SAMPL9
  ☆29Updated 11 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".
  ☆29Updated 8 months ago
• healx / lig3dlens
  ☆50Updated 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆29Updated 3 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆26Updated 2 months ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆17Updated this week
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• molecularinformatics / roshambo
  ☆42Updated 3 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆40Updated 2 weeks ago