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Verified Commit fa2feeae authored by Xavier Robin's avatar Xavier Robin
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doc: new chemdict_tool flags

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...@@ -302,7 +302,11 @@ After downloading the file use :program:`chemdict_tool` to convert the MMCIF di ...@@ -302,7 +302,11 @@ After downloading the file use :program:`chemdict_tool` to convert the MMCIF di
Notes: Notes:
- The :program:`chemdict_tool` only understands `.cif` and `.cif.gz` files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API. - The :program:`chemdict_tool` only understands `.cif` and `.cif.gz` files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API.
- This also loads compounds which are obsoleted by the PDB to maximize compatibility with older PDB files. - This also loads compounds which are reserved or obsoleted by the PDB to maximize compatibility with older PDB files. You can change that and skip obsolete entries with the `-o` flag, and reserved entries with the `-i` flag.
.. code-block:: bash
chemdict_tool create <components.cif> <compounds.chemlib> -i -o
If you are working with CHARMM trajectory files, you will also have to add the If you are working with CHARMM trajectory files, you will also have to add the
definitions for CHARMM. Assuming your are in the top-level source directory of definitions for CHARMM. Assuming your are in the top-level source directory of
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