PiotrKlukowski / ARTINALinks
☆17Updated 3 years ago
Alternatives and similar repositories for ARTINA
Users that are interested in ARTINA are comparing it to the libraries listed below
Sorting:
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated this week
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆104Updated last month
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- ☆28Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆23Updated 2 months ago
- ☆40Updated 2 years ago
- ☆97Updated 5 months ago
- Useful functions for working with small molecules☆55Updated 3 months ago
- AlphaFlow Reinforcement Learning☆10Updated 2 years ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆49Updated 3 years ago
- ☆75Updated 3 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆25Updated 2 years ago
- Deep learning for compound price prediction☆19Updated last year
- Score-based 3D molecule generation with neural fields - NeurIPS 2024☆27Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆31Updated 2 years ago
- ☆14Updated last year
- ☆45Updated 3 weeks ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆94Updated this week
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- CheMeleon Descriptor-based Foundation Model☆96Updated this week
- ☆67Updated 7 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆51Updated 4 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆68Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated 11 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆85Updated last month