SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
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Updated
Jun 5, 2024 - Python
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
A tool to convert IUPAC representations of glycans into SMILES strings.
A lightweight python-only library for reading and writing SMILES strings
Universal cheminformatics toolkit, utilities and database search tools
A Knowledge Graph of Common Chemical Names to their Molecular Definition
chemical viewer
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Wiswesser Line Notation Project
Conversion between IUPAC names and SMILES chemical structures using context free grammars.
A toolkit for working with coarse-grain systems
⬢⬢⬢ Organizing and processing tables of chemical structures.
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
Решение задачи предсказывания свойств сложной смеси по данным SMILES в рамках хакатона "Нефтекод" 2024
Light-weight browser extension to copy random molecule data from trusted sources that can be used by scientists and enthusiasts alike.
Transformer based SMILES to IUPAC Translator
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
Code for the paper "Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties", published in Molecular Informatics
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