coleygroup / ms-predLinks
Predicting tandem mass spectra from molecules
☆111Updated 3 weeks ago
Alternatives and similar repositories for ms-pred
Users that are interested in ms-pred are comparing it to the libraries listed below
Sorting:
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆92Updated last month
- Tandem Mass Spectrum Prediction with Graph Transformers☆92Updated last year
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆67Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆33Updated 2 weeks ago
- ☆86Updated 3 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆22Updated 2 years ago
- Recursion's molecular foundation model☆59Updated 4 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆101Updated 10 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆18Updated 2 weeks ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆54Updated 7 months ago
- Python tool for generate fingerprints of a molecule☆83Updated 3 months ago
- CheMeleon Descriptor-based Foundation Model☆90Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- A single model for all your molecular design tasks☆149Updated 3 weeks ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆29Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆146Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- Community-Maintained Version of mordred☆85Updated last week
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Python3 translation of AutoDockTools☆127Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆217Updated 3 weeks ago
- An awesome & curated list of docking papers☆115Updated 7 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- Official repository for the Deep Docking protocol☆121Updated last year
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆65Updated 8 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago