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OpenChemistry
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fragments
Molecular fragments and inorganic ligands for rapidly building structures
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
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docs(depict_ligands.py): consolidate a doc string
#27
nbehrnd
closed
6 months ago
0
[ImgBot] Optimize images
#26
imgbot[bot]
closed
7 months ago
0
amend ligand library
#25
nbehrnd
closed
7 months ago
4
assign (R,S) labels to ligands' stereogenic centers
#24
nbehrnd
closed
7 months ago
6
stereochemical labels
#23
nbehrnd
opened
8 months ago
2
tm-QMg-L dataset
#22
ghutchis
opened
9 months ago
0
Check recent lanthanide ligands
#21
ghutchis
opened
9 months ago
0
structural & visual corrections on non-haptic ligands
#20
nbehrnd
closed
9 months ago
1
use single bond between ligand and complexed ion
#19
nbehrnd
closed
9 months ago
2
adjustment of imes, dmpe, and dppe
#18
nbehrnd
closed
9 months ago
1
[ImgBot] Optimize images
#17
imgbot[bot]
closed
9 months ago
0
Add GitHub action to generate / compress images and ligand files
#16
ghutchis
opened
10 months ago
0
provision of the monodentate IMes ligand
#15
nbehrnd
closed
10 months ago
2
use RDKit's sanitize option on molecules
#14
nbehrnd
closed
10 months ago
14
unexpectedly high valences depicted by depict-ligands.py
#13
nbehrnd
closed
10 months ago
1
summarize instructions to amend the templates
#12
nbehrnd
closed
10 months ago
0
[ImgBot] Optimize images
#11
imgbot[bot]
closed
11 months ago
0
more flexible requirements
#10
nbehrnd
closed
11 months ago
1
provision of a requirements.txt
#9
nbehrnd
closed
11 months ago
1
[ImgBot] Optimize images
#8
imgbot[bot]
closed
11 months ago
0
[ImgBot] Optimize images
#7
imgbot[bot]
closed
11 months ago
0
Instructions on adding new fragments / groups
#6
ghutchis
closed
10 months ago
6
Need haptic indenyl and fluorenyl anion ligands
#5
ghutchis
closed
11 months ago
1
tetradentate ligands are often distorted
#4
ghutchis
closed
11 months ago
1
[ImgBot] Optimize images
#3
imgbot[bot]
closed
2 years ago
0
[ImgBot] Optimize images
#2
imgbot[bot]
closed
2 years ago
0
[ImgBot] Optimize images
#1
imgbot[bot]
closed
2 years ago
0