☆38Oct 8, 2021Updated 4 years ago
Alternatives and similar repositories for X-MOL
Users that are interested in X-MOL are comparing it to the libraries listed below
Sorting:
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- ☆23Oct 6, 2022Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Jun 23, 2022Updated 3 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- MCMG_V1☆76Nov 26, 2022Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆55Feb 22, 2022Updated 4 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction pre…☆54Feb 11, 2026Updated 3 weeks ago
- Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.☆16Updated this week
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Nov 27, 2023Updated 2 years ago
- ☆166Mar 14, 2024Updated last year
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Oct 7, 2023Updated 2 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- ☆35Jan 21, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- MSBooster allows users to add deep learning-based features to .pin files before Percolator PSM rescoring☆21Updated this week
- ☆17Feb 5, 2024Updated 2 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- ☆16Jul 27, 2021Updated 4 years ago
- ☆370May 24, 2025Updated 9 months ago
- Processing high-throughput drug indication resources.☆19Mar 15, 2016Updated 9 years ago
- BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions☆20Dec 25, 2024Updated last year
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated last month
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- ☆55Apr 7, 2024Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆46Feb 9, 2023Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Jul 17, 2025Updated 7 months ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- ☆191Mar 21, 2023Updated 2 years ago
- ☆23Jul 27, 2021Updated 4 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago