☆49Jan 6, 2020Updated 6 years ago
Alternatives and similar repositories for SAMPN
Users that are interested in SAMPN are comparing it to the libraries listed below
Sorting:
- ☆51May 25, 2024Updated last year
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆13Nov 29, 2024Updated last year
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- ☆59Nov 21, 2018Updated 7 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- ☆23Jul 27, 2021Updated 4 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Dec 10, 2020Updated 5 years ago
- Code for KekuleScope☆11Nov 22, 2022Updated 3 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- ☆100Apr 28, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- Graph-based machine learning for chemical property prediction☆33Feb 13, 2025Updated last year
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Sep 28, 2021Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Jan 22, 2024Updated 2 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 7 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 6 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Feb 14, 2019Updated 7 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago