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GGP2105: 2Dto3D Chemical Structures

Giribio Nyroindia 2d 3d

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Merge multiple 2D/3D Mol/SDF file to 1 3D SDF 3D Convertor with CDK or MMFF Geometry Optimizations Input: Define a directory or folder containing 2D or 3D chemical structures in MOL format. You could choose the file names as the ID if you wanted to convert to 1 SDF file. or You could load 1 SDF file or multiple SDF files. And choose which field or property to be considered. 2D SDF or if you want to merge multiple SDF files to 1 SDF you could use this node as a reader. Output: SDF, CSV files | 3D and Table Viewer Options: You could save in MOL files, consider SMILES and other formats using different freely avaialble KNIME nodes.

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Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.2
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

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    KNIME-CDK Trusted extension

    University Konstanz and EBI

    Version 1.5.600

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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.2.0

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