MolecularAI / route-distancesLinks
Tools and routines to calculate distances between synthesis routes and to cluster them.
☆28Updated 8 months ago
Alternatives and similar repositories for route-distances
Users that are interested in route-distances are comparing it to the libraries listed below
Sorting:
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆14Updated 3 years ago
- ☆16Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆13Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆14Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21Updated 3 years ago
- ☆17Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated 2 months ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- faster docking☆19Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- A bayesian retrosynthesis algorithm☆13Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- ☆27Updated 4 years ago