Difference between revisions of "Matgen toolkit"

Revision as of 13:16, 14 February 2020

Descriptions

Remove Solvents

Description

The program is a tool to remove solvents from MOF.

Usagen

usage: ./bin/rm_mof_solvents --cif_in=string [options] ...
options:
  -i, --cif_in         input MOF cif file (string)
  -o, --output_path    output filepath (string [=])
  -f, --force          remove solvent molecules anyway
  -?, --help           print this message

Example

$ ./bin/rm_mof_solvents -i ./examples/cod/ABAGAO.MOF_subset.cif -o ./examples/result
Parsing the cif file - ABAGAO.MOF_subset.cif
Getting some known resources...
Building base cell...
The number of bonded atom pairs is 80
Looking for solvent in ABAGAO.MOF_subset.cif
The calculated solvent molecule to be screened is [ H2O<known>  ]
The MOF framework is  [ C14CuH13N3O4  ]
Exporting result...
Export file ./example/result/ABAGAO_clean.cif successfully!

Find Space Groups

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In-Cell

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ICSD' Classify And Unique =

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CSD' Classify

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Format

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Splice Molecule