☆81Oct 20, 2023Updated 2 years ago
Alternatives and similar repositories for coronavirus_data
Users that are interested in coronavirus_data are comparing it to the libraries listed below
Sorting:
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- An introduction to machine learning for chemical property prediction☆21Dec 28, 2018Updated 7 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,275Feb 24, 2026Updated last week
- ☆20Jan 31, 2021Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- Network-based Drug Repurposing for Human Coronavirus☆41Feb 4, 2020Updated 6 years ago
- ☆23Jul 27, 2021Updated 4 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- ☆13Sep 4, 2021Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Mar 3, 2020Updated 6 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆121May 1, 2023Updated 2 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Feb 21, 2021Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago