omic/propka
1
0
Fork 0
Code Issues Pull Requests Actions 1 Packages Projects Releases Wiki Activity

API docs for propka

Browse Source 
- use autosummary (with custom module template)
- updated module docs for all modules so that they are included
  with sphinx autodocs
This commit is contained in:
Oliver Beckstein
2020-06-19 16:25:24 -07:00
parent 65856b39fb
commit 26a5ab042e
28 changed files with 308 additions and 52 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
propka/conformation_container.py
View File

@@ -1,4 +1,9 @@
"""Container for molecular conformations"""
"""
Molecular data structures
=========================
Container data structure for molecular conformations.
"""
import functools
import propka.ligand
from propka.output import make_interaction_map
@@ -10,11 +15,12 @@ from propka.group import Group, is_group
from propka.lib import info
# A large number that gets multipled with the integer obtained from applying
# ord() to the atom chain ID. Used in calculating atom keys for sorting.
#: A large number that gets multipled with the integer obtained from applying
#: :func:`ord` to the atom chain ID. Used in calculating atom keys for sorting.
UNICODE_MULTIPLIER = 1e7
# A number that gets mutiplied with an atom's residue number. Used in
# calculating keys for atom sorting.
#: A number that gets mutiplied with an atom's residue number. Used in
#: calculating keys for atom sorting.
RESIDUE_MULTIPLIER = 1000