KavrakiLab / Spec2Mol

Related projects ⓘ

Alternatives and complementary repositories for Spec2Mol

• meowcat / MSNovelist
  ☆59Updated 3 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆48Updated 5 months ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• rochoa85 / PepFun
  Bioinformatics and Cheminformatics protocols for peptide analysis
  ☆35Updated last year
• pnnl / darkchem
  ☆31Updated last year
• Vfold-RNA / RLDOCK
  ☆30Updated 7 months ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆60Updated 2 months ago
• vktrannguyen / MLSF-protocol
  ☆37Updated 10 months ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆24Updated last year
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆23Updated 3 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆24Updated last month
• FelixBaensch / MORTAR
  MOlecule fRagmenTAtion fRamework
  ☆19Updated this week
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆35Updated 7 months ago
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆20Updated 3 years ago
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• samgoldman97 / ms-pred
  Predicting tandem mass spectra from molecules
  ☆72Updated 10 months ago
• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated last year
• JamesJeffryes / pyclassyfire
  A python client for the ClassyFire API
  ☆15Updated 4 years ago
• zhenglz / onionnet
  A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
  ☆77Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• pfizer-opensource / transform-molecules
  ☆16Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆32Updated 11 months ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆22Updated 6 years ago
• LondonLab / PRosettaC
  ☆28Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆53Updated last year
• fergaljd / cyclops
  ☆15Updated 7 years ago