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Automated molecule alignment script from 2d struceture sdf files

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Molecule_alignment

Automated molecule alignment script from 2D structure sdf files. The 3D coordinates of XYZ files will be generated.

Script Usage

Prepare a <mols>.sdf file containing all molecules to be aligned and <ref>.sdf as an alignment reference.

Run the command : python3 align.py --ref <ref>.sdf --mols <mols>.sdf --type mmff

Reference

This is a great blog that talks a lot about RdKit applications.

https://iwatobipen.wordpress.com/2018/09/26/3d-alignment-function-of-rdkit-rdkit/

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Automated molecule alignment script from 2d struceture sdf files

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