PNNL-CompBio / ML_UVvisModels

Related projects: ⓘ

• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆14Updated 6 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆29Updated 5 months ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features
  ☆15Updated 3 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆35Updated last year
• samplchallenges / SAMPL9
  ☆29Updated 11 months ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 8 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆23Updated 3 weeks ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆16Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆29Updated 4 months ago
• mqcomplab / MultipleComparisons
  ☆32Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 4 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated 3 weeks ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 3 years ago
• choderalab / espaloma_charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 2 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆43Updated 6 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆33Updated last month
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆25Updated last year
• coleygroup / rdcanon
  SMARTS sanitization
  ☆22Updated last week
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• w-jaworski / AtomMap
  ☆12Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆22Updated 4 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆34Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 7 months ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆22Updated this week