MolecularAI / deep-molecular-optimizationLinks
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
☆149Updated 2 years ago
Alternatives and similar repositories for deep-molecular-optimization
Users that are interested in deep-molecular-optimization are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- ☆165Updated 3 years ago
- ChEMBL database structure pipelines☆219Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆245Updated 3 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- ☆128Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆150Updated 9 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆188Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 7 months ago
- Some useful RDKit functions☆201Updated last week
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆180Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Scoring of shape and ESP similarity with RDKit☆224Updated 3 weeks ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- RDKit related blog posts, notebooks, and data.☆143Updated 2 weeks ago
- Trained caffe models☆94Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆201Updated 11 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆191Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆85Updated last year
- CReM: chemically reasonable mutations framework☆242Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆266Updated 10 months ago
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- ☆92Updated last year