dataset - Is there a way to convert smiles format to TUdataset

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PDF) Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction

convert-data-format · GitHub Topics · GitHub

GitHub - RohanV01/Molecule_format_converter: This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects

How to convert bundle SMILES to .sdf file format #Molecular_Docking #ChemistryStudio

Part 5 - SETAC Europe 22nd Annual Meeting / 6th SETAC World

pytorch_geometric/CHANGELOG.md at master · pyg-team/pytorch_geometric · GitHub

PDF) Design of a Chemical Graph Database to Query on an Atom-Specific Level

dataset - Is there a way to convert smiles format to TUdataset format? - Stack Overflow

Graph neural networks for materials science and chemistry

sdftosmi.py: Convert multiple ligands/compounds in SDF format to SMILES. — Bioinformatics Review

How to convert bundle SMILES to .sdf file format #Molecular_Docking #ChemistryStudio

2103.09430] OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs

How to convert bundle SMILES to .sdf file format #Molecular_Docking #ChemistryStudio

Data reshaping: from wide to long and back – Introduction to R/tidyverse for Exploratory Data Analysis