Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

reflecting changes in the CCD #44

Merged
merged 7 commits into from
Mar 13, 2024
Merged

reflecting changes in the CCD #44

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
7cf5c99
reflecting changes in the CCD
keitaroyam Jan 17, 2024
39467b0
updated DG9-SER link
keitaroyam Jan 17, 2024
7767df6
T0N fixed
keitaroyam Jan 18, 2024
3ae0fe5
7CQ fixed
keitaroyam Mar 7, 2024
95355ea
reflecting the latest CCD
keitaroyam Mar 7, 2024
3325e12
add missing single-atom entries
keitaroyam Mar 9, 2024
42f739f
removed redundant and CCD-nonexistent single atom entries
keitaroyam Mar 12, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
14 changes: 3 additions & 11 deletions e/ER.cif → 0/0BE.cif
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -7,9 +7,9 @@ _chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ER ER 'Erbium atom ' NON-POLYMER 1 1 .
0BE 0BE 'BERYLLIUM' NON-POLYMER 1 1 .

data_comp_ER
data_comp_0BE
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
Expand All @@ -19,12 +19,4 @@ _chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ER ER ER ER 0.000 0.000 0.000 0.000

loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
ER ER n/a . END
0BE BE BE BE 2 0.000 0.000 0.000
510 changes: 0 additions & 510 deletions 2/2VO.cif
View file
Open in desktop

This file was deleted.

Loading
Loading