lamalab-org / MoleculeBindLinks
MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common latent space (SELFIES, SMILES, Graph, Structures, Fingerprints, Molecular Spectra)
☆19Updated last week
Alternatives and similar repositories for MoleculeBind
Users that are interested in MoleculeBind are comparing it to the libraries listed below
Sorting:
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- ☆13Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- ☆29Updated last year
- ☆27Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- A fragment-based molecular assembly toolkit☆35Updated 3 weeks ago
- ☆24Updated 2 months ago
- Mordred port in cpp☆49Updated 3 months ago
- ☆16Updated last year
- Simple User-Friendly Reaction Format☆17Updated 8 months ago
- Quick and dirty protonation☆16Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Synthesis generative model☆45Updated 2 months ago
- A graph-based workflow manager for computational chemistry pipelines☆53Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated 3 weeks ago
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- ☆37Updated last year
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆51Updated 3 weeks ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Molecular Library Toolbox☆58Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Store your chemical data in a single file!☆12Updated last month
- Code to compute electronic and steric features to create a database of ligands and their properties☆15Updated 3 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 8 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆58Updated 5 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year