rxn4chemistry / rxnfpLinks
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
☆189Updated 4 years ago
Alternatives and similar repositories for rxnfp
Users that are interested in rxnfp are comparing it to the libraries listed below
Sorting:
- Python wrapper for the IBM RXN for Chemistry API☆216Updated last week
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆126Updated 3 years ago
- ☆167Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- Molecule Validation and Standardization☆175Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆193Updated last year
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- ☆106Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆329Updated 2 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- Template-free prediction of organic reaction outcomes☆159Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Simple package for fast molecular similarity searches☆151Updated 3 weeks ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆100Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Some useful RDKit functions☆203Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago