Alternatives and similar repositories for MassSpecGym

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

• coleygroup / DiffMS
  ☆81Updated last month
• coleygroup / ms-pred
  Predicting tandem mass spectra from molecules
  ☆103Updated 3 weeks ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆63Updated last year
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆94Updated 8 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆55Updated 2 months ago
• pluskal-lab / DreaMS
  Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)
  ☆93Updated this week
• Roestlab / massformer
  Tandem Mass Spectrum Prediction with Graph Transformers
  ☆92Updated 11 months ago
• jssweller / DrugHIVE
  DrugHIVE: Structure-based drug design with a deep hierarchical generative model
  ☆103Updated 9 months ago
• JosieHong / awesome-smallmol-massspec-ml
  Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
  ☆31Updated last month
• Steinbeck-Lab / coconut
  COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…
  ☆32Updated 3 weeks ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆20Updated last year
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆65Updated 5 months ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆73Updated 11 months ago
• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆69Updated 2 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 10 months ago
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆66Updated 4 months ago
• prokia / BioNavi-NP
  Biosynthesis Navigator for Natural Products
  ☆49Updated 3 years ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆75Updated this week
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆46Updated last month
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆27Updated 2 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 6 months ago
• mims-harvard / ATOMICA
  Learning Universal Representations of Intermolecular Interactions with ATOMICA
  ☆169Updated 3 weeks ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆139Updated last month
• biomed-AI / PROTAC-RL
  ☆63Updated 2 years ago
• pnnl / darkchem
  ☆32Updated 7 months ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆105Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆37Updated last year
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆78Updated 2 weeks ago