bayer-science-for-a-better-life / Img2MolLinks
☆124Updated 2 years ago
Alternatives and similar repositories for Img2Mol
Users that are interested in Img2Mol are comparing it to the libraries listed below
Sorting:
- A python package for chemical space visualization.☆150Updated last year
- ☆109Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 6 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆151Updated last week
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- LillyMol Public Code☆127Updated 4 months ago
- ☆77Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆83Updated 3 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- Interactive data analysis and visualisation with chemical intelligence☆138Updated last week
- Molecule Validation and Standardization☆177Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 2 months ago
- This repository contains the code for https://decimer.ai☆55Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Updated 2 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 7 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆132Updated 3 years ago
- Refined and extended version of ChemTS☆120Updated 4 months ago
- Python tool for generate fingerprints of a molecule☆85Updated 6 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- ☆98Updated last year
- De Novo Drug Design with RNNs and Transformers☆161Updated 2 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago