Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
O
openstructure
Manage
Activity
Members
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Container Registry
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
schwede
openstructure
Commits
922f0038
Commit
922f0038
authored
4 years ago
by
Xavier Robin
Browse files
Options
Downloads
Patches
Plain Diff
doc: SCHWED-862 we have InChI annotations in the compound lib
parent
1b5b6816
No related branches found
Branches containing commit
No related tags found
Tags containing commit
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
modules/conop/doc/compoundlib.rst
+28
-2
28 additions, 2 deletions
modules/conop/doc/compoundlib.rst
with
28 additions
and
2 deletions
modules/conop/doc/compoundlib.rst
+
28
−
2
View file @
922f0038
...
...
@@ -125,16 +125,42 @@ build the compound library manually.
.. attribute:: atom_specs
The atom definitions of this compound. Read-only
The atom definitions of this compound. Read-only
.
:type: list of :class:`AtomSpec`
.. attribute:: bond_specs
The bond definitions of this compound. Read-only
The bond definitions of this compound. Read-only
.
:type: list of :class:`BondSpec`
.. attribute:: chem_class
The :class:`~ost.mol.ChemClass` of this compound. Read-only.
:type: :class:`str`
.. attribute:: chem_type
The :class:`~ost.mol.ChemType` of this compound. Read-only.
:type: :class:`str`
.. attribute:: inchi
The InChI code of this compound, without the 'InChI=' part, e.g
'1S/H2O/h1H2' for water. Read-only.
:type: :class:`str`
.. attribute:: inchi
The InChIKey of this compound without the 'InChIKey=' part, e.g.
'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only.
:type: :class:`str`
.. class:: AtomSpec
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment