A Python library for encoding/decoding SMILE format data (libsmile)
☆26Jan 25, 2021Updated 5 years ago
Alternatives and similar repositories for PySmile
Users that are interested in PySmile are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- C Streaming parser for Smile ( http://wiki.fasterxml.com/JacksonBinaryFormatSpec )☆32Jun 12, 2020Updated 6 years ago
- Deep Learning models to predict molecular formula or SMILES molecular identifier from GCMS spectra☆11Jun 27, 2017Updated 9 years ago
- Javascript Smile implementation.☆25Oct 5, 2026Updated 3 weeks ago
- Deep Residual Learning for Molecular Force Fields☆13Aug 12, 2026Updated 2 months ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Comprehensive Benchmark for Protein-Peptide Complex Structure Prediction with AlphaFold3☆19Sep 4, 2025Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆35Feb 22, 2024Updated 2 years ago
- molecule and crystal editor written in c++☆12Apr 11, 2024Updated 2 years ago
- The Rosetta Bio-macromolecule modeling package.☆12Jul 9, 2025Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Jun 20, 2026Updated 4 months ago
- Examples of How to intergrate PyQt5, QtQuick, and raw OpenGL together.☆10Jan 15, 2017Updated 9 years ago
- Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference☆10Dec 20, 2019Updated 6 years ago
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 5 months ago
- depict package for drawing molecules in R☆11Mar 5, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- render smile string to molecule structure based on chemical-structures☆10Sep 16, 2023Updated 3 years ago
- ☆15Dec 1, 2016Updated 9 years ago
- The development of a free (MIT licensed) tool for drawing molecules and reactions☆10Dec 27, 2013Updated 12 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆43Mar 30, 2021Updated 5 years ago
- ☆12Jul 3, 2018Updated 8 years ago
- A collection of pytorch models and calibration types for generating discrete objects: equations, molecules, etc☆11Jul 6, 2023Updated 3 years ago
- Python application for finding apo and holo structures for user-defined protein-ligand interactions☆10Feb 7, 2023Updated 3 years ago
- simple visualization of molecules in python☆13Mar 20, 2023Updated 3 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.
- This is an algorithm for evenly partitioning.☆13Aug 28, 2025Updated last year
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆13Jun 15, 2019Updated 7 years ago
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Building more accurate protein structures from backbone torsion angles☆16Mar 21, 2025Updated last year
- Common Chemical Libraries☆15Updated this week
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years 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.
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- A lightweight visualization tool for molecules and their properties☆16Sep 19, 2017Updated 9 years ago
- GAMESS wrapper for Python☆50Nov 14, 2025Updated 11 months ago
- ☆12Oct 2, 2026Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆75Nov 6, 2025Updated 11 months ago
- ☆15Apr 17, 2025Updated last year
- Build protein-protein complexes and compute binding descriptors☆11Aug 19, 2022Updated 4 years ago