Supporting code for the paper «Generative molecular design in low data regimes»
☆64Jun 22, 2021Updated 4 years ago
Alternatives and similar repositories for virtual_libraries
Users that are interested in virtual_libraries are comparing it to the libraries listed below
Sorting:
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- ☆174Apr 22, 2022Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years 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
- ☆21Mar 14, 2023Updated 2 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆133Aug 13, 2024Updated last year
- ☆64Mar 11, 2023Updated 2 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- ☆169Jul 15, 2023Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆247Apr 13, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- ☆135Nov 6, 2022Updated 3 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- ☆42Apr 21, 2022Updated 3 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 6 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41May 6, 2020Updated 5 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Graph neural networks for molecular design.☆379Mar 11, 2023Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month