DeepSMILES - A variant of SMILES for use in machine-learning
☆146May 24, 2021Updated 5 years ago
Alternatives and similar repositories for deepsmiles
Users that are interested in deepsmiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆850May 17, 2025Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆288Updated this week
- ☆77Sep 19, 2022Updated 3 years ago
- 3D molecular fingerprints☆143Feb 4, 2025Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆290Sep 19, 2022Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Benchmarks for generative chemistry☆521Feb 11, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆108Mar 20, 2022Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jun 1, 2026Updated last week
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 11 months ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- ☆137Nov 6, 2022Updated 3 years ago
- Another Molecular String Representation☆10May 8, 2026Updated last month
- Website for visualizing predicted drug side-effects using L1000 data (http://maayanlab.net/SEP-L1000/)☆10Apr 15, 2022Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 6 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.☆25Dec 26, 2022Updated 3 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆557Mar 24, 2023Updated 3 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆154Jul 19, 2024Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 6 months ago
- The official sources for the RDKit library☆3,456Updated this week
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated last year
- Code repo for optimizing distributions of molecules.☆130Apr 9, 2019Updated 7 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆134Aug 13, 2024Updated last year