jrwnter / cdddView external linksLinks
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.
☆247Apr 13, 2023Updated 2 years ago
Alternatives and similar repositories for cddd
Users that are interested in cddd are comparing it to the libraries listed below
Sorting:
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Benchmarks for generative chemistry☆495Feb 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…☆193Jan 27, 2022Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆156Aug 1, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated 3 weeks 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☆334Jul 20, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,262Feb 3, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆273Jan 25, 2026Updated 2 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆828May 17, 2025Updated 8 months ago
- ☆146Jun 6, 2021Updated 4 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆545Mar 24, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆474Feb 1, 2026Updated last week
- Molecule Validation and Standardization☆180Apr 16, 2020Updated 5 years ago
- Official Python client for accessing ChEMBL API☆433Jan 26, 2025Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Jan 20, 2026Updated 3 weeks ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Dec 5, 2025Updated 2 months ago
- ChEMBL database structure pipelines☆231Nov 24, 2025Updated 2 months ago
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago
- ☆367May 24, 2025Updated 8 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆948Jul 8, 2024Updated last year
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆317Jan 4, 2024Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Jan 24, 2025Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Nov 3, 2025Updated 3 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆961Feb 4, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆232Aug 19, 2025Updated 5 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Facilitates searching, screening, and organizing large chemical databases☆170Mar 1, 2024Updated last year