jrwnter / cdddLinks
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.
☆239Updated 2 years ago
Alternatives and similar repositories for cddd
Users that are interested in cddd are comparing it to the libraries listed below
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆242Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆265Updated 9 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆185Updated 3 years ago
- ChEMBL database structure pipelines☆212Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- Some useful RDKit functions☆198Updated 3 weeks ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆206Updated 2 years ago
- ☆163Updated 3 years ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆179Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆221Updated 4 months ago
- ☆357Updated 2 months ago
- molfeat - the hub for all your molecular featurizers☆218Updated 2 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆189Updated 5 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆195Updated 9 months ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆192Updated 6 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated last week
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Software package for computer aided synthesis planning☆233Updated last year
- active learning for accelerated high-throughput virtual screening☆187Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago
- Explainer for black box models that predict molecule properties☆333Updated 2 months ago