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Publications in Computer Graphics

ErtlFunctionalGroupsFinder: Automated Rule-Based Functional Group Detection With the Chemistry Development Kit (CDK)

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2019English

Computational Mass Spectrometry for Small Molecules

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2013English

Towards Automated Metabolome Assembly: Application of Text Mining to Correlate Small Molecules, Targets and Tissues

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2011English

Systematic Benchmark of Substructure Search in Molecular Graphs - From Ullmann to VF2

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

Incorporating Domain Knowledge in Chemical and Biomedical Named Entity Recognition With Word Representations

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2015English

Integration of Chemical Information With Protein Sequences and 3D Structures

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2010English

A New Semi-Automated Workflow for Chemical Data Retrieval and Quality Checking for Modeling Applications

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2018English

Combining Structural and Bioactivity-Based Fingerprints Improves Prediction Performance and Scaffold Hopping Capability

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2019English

SANCDB: A South African Natural Compound Database

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2015English

A Self-Attention Based Message Passing Neural Network for Predicting Molecular Lipophilicity and Aqueous Solubility

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2020English

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