Difference between revisions of "Matgen toolkit"

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(Remove Solvents)
(Descriptions)
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The program is a tool to remove solvents from MOF.
 
The program is a tool to remove solvents from MOF.
  
=== Usagen ===
+
==== Usagen ====
 
+
<pre>
 +
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
 +
</pre>
 
=== Find Space Groups ===
 
=== Find Space Groups ===
 
=== In-Cell ===
 
=== In-Cell ===

Revision as of 13:10, 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

Find Space Groups

In-Cell

ICSD' Classify And Unique =

CSD' Classify

Format

Splice Molecule