pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
☆29Dec 13, 2025Updated 8 months ago
Alternatives and similar repositories for paccmann_datasets
Users that are interested in paccmann_datasets are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆34Feb 10, 2022Updated 4 years ago
- A fully differentiable set autoencoder☆17Apr 3, 2024Updated 2 years ago
- PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction pre…☆53Feb 11, 2026Updated 6 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- ☆32Nov 15, 2022Updated 3 years ago
- Pytorch implementation of bistable recurrent cell with baseline comparisons.☆25Apr 14, 2026Updated 4 months ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- ☆16Aug 14, 2019Updated 7 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 3 months ago
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆378Jul 31, 2026Updated 2 weeks ago
- Repository for training, evaluating and using synthesis prediction models☆18Aug 13, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆13Feb 16, 2021Updated 5 years ago
- a tool to detect eccDNA using Illumina and ONT sequencing☆16Apr 20, 2024Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- interpret deep learning models in a framework-independent fashion☆40Sep 17, 2025Updated 10 months ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆12Oct 25, 2019Updated 6 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- The ECCsplorer is a bioinformatics pipeline for the automated detection of extrachromosomal circular DNA (eccDNA) from paired-end read da…☆21Apr 15, 2024Updated 2 years ago
- Python package and command line tool for epitope prediction☆54Aug 2, 2024Updated 2 years ago
- Peptide library design☆23Sep 8, 2020Updated 5 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 4 months ago
- ☆10Aug 5, 2021Updated 5 years ago
- ☆20Feb 25, 2025Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Dec 26, 2022Updated 3 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 11 months ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆18Dec 26, 2022Updated 3 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆26Oct 28, 2020Updated 5 years ago
- Course materials for "Building a Robot Judge: Data Science for the Law", Spring 2019☆11Feb 20, 2020Updated 6 years ago
- Implementation of the INtERAcT algorithm☆38Jul 6, 2023Updated 3 years ago
- Deep Learning Can Identify Explainable Reasoning Paths of Mechanism of Drug Action for Drug Repurposing from Multilayer Biological Networ…☆12Aug 19, 2024Updated last year