Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
☆250Apr 13, 2023Updated 3 years ago
Alternatives and similar repositories for cddd
Users that are interested in cddd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated 2 weeks ago
- Benchmarks for generative chemistry☆536Feb 11, 2024Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago
- 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.
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- ☆150Jun 6, 2021Updated 5 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,505Sep 1, 2026Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆865May 17, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆564Mar 24, 2023Updated 3 years ago
- Official Python client for accessing ChEMBL API☆451Mar 24, 2026Updated 6 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆327Jan 4, 2024Updated 2 years ago
- Molecule Validation and Standardization☆189Apr 16, 2020Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Jun 22, 2021Updated 5 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆994Jul 8, 2024Updated 2 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆374Dec 8, 2021Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆99Feb 16, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- a molecular descriptor calculator☆483Feb 7, 2024Updated 2 years ago
- ☆378May 24, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆549Oct 9, 2026Updated last week
- ChEMBL database structure pipelines☆250Nov 24, 2025Updated 10 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆192Dec 5, 2025Updated 10 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 5 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 3 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,084Sep 1, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- ☆45Aug 28, 2022Updated 4 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Open Drug Discovery Toolkit☆474Oct 4, 2026Updated last week
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 3 weeks ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago