PiotrKlukowski / ARTINALinks
☆14Updated 2 years ago
Alternatives and similar repositories for ARTINA
Users that are interested in ARTINA are comparing it to the libraries listed below
Sorting:
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆11Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆19Updated last month
- AlphaFlow Reinforcement Learning☆10Updated 2 years ago
- Molecular filtering for drug discovery.☆62Updated last month
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆55Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆102Updated 8 months ago
- Machine Learning dataset splitting for life sciences.☆28Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆60Updated 4 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆73Updated 10 months ago
- Deep learning for compound price prediction☆19Updated 10 months ago
- Recursion's molecular foundation model☆53Updated last month
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆82Updated 2 months ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- Python interface for the RCSB PDB search API.☆64Updated 3 months ago
- ☆61Updated 2 months ago
- AlphaLink2: Integrating crosslinking MS data into Uni-Fold-Multimer☆57Updated last month
- Useful functions for working with small molecules☆53Updated 6 months ago
- Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.☆24Updated last year
- ☆45Updated 2 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 3 weeks ago
- Practical Cheminformatics Blog Posts☆65Updated 2 weeks ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- ☆40Updated 2 years ago
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆76Updated 3 months ago
- Make a bunch of molecules☆96Updated 7 months ago
- A foundational package for molecular predictive modelling☆96Updated 9 months ago
- Predicting tandem mass spectra from molecules☆101Updated last week
- Reaction SMILES-AA mapping via language modelling☆29Updated 10 months ago
- Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)☆84Updated 2 weeks ago