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SEDenmarkLab
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molli_firstgen
In silico library generation tool box
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Something that i found not intuitive - changing the comment to make the behavior more obvious.
#29
ianrinehart
closed
1 year ago
2
hilarious typo
#28
ianrinehart
closed
1 year ago
0
Roche/Molli-firstgen merge
#27
ianrinehart
closed
1 year ago
7
Molecule.to_xml() failure
#26
ianrinehart
closed
1 year ago
1
Creating a More Robust Orca Driver/Interface for Workstations
#25
blakeo2
opened
2 years ago
7
Bugfix
#24
esalx
closed
2 years ago
0
Feature add conformer optimization
#23
reillybrennan18
closed
2 years ago
0
obabel on windows
#22
caseyolen
opened
2 years ago
1
cdxml parser doesn't stop you when using explicit hydrogens
#21
ianrinehart
closed
1 year ago
1
constructor for molecule object
#20
caseyolen
opened
2 years ago
0
sterimol parameters from collection
#19
KarnParmar
opened
2 years ago
0
AEIF/atomic charge compatibility
#18
ianrinehart
closed
1 year ago
1
Created obabel driver confab function
#17
reillybrennan18
closed
3 years ago
0
Instantiating molecule from files: let's make it general
#16
ianrinehart
closed
1 year ago
1
Crest conformer search/screen issue: when jobs timeout/fail
#15
ianrinehart
closed
1 year ago
2
easy fix- adding repr and fixing clone
#14
caseyolen
opened
3 years ago
0
Concurrent/External driver NWChem issue: basis set reading
#13
ianrinehart
closed
1 year ago
2
Molecule class instance cannot be built from mol2 files generated by molli: from_mol2() bug and fix
#12
ianrinehart
closed
1 year ago
2
Extending compatibility of Molecule class instantiation from other file types
#11
ianrinehart
opened
3 years ago
1
Grid descriptor class: adding support for multiple descriptors at gridpoints
#10
ianrinehart
closed
1 year ago
1
Inheritance problem with Async external driver superclass
#9
ianrinehart
closed
1 year ago
1
Backup intermediate calculation files with CONCURRENT drivers
#8
esalx
opened
3 years ago
0
Support for charges
#7
esalx
opened
3 years ago
1
Feature suggestions
#6
esalx
opened
3 years ago
1
NWChem driver
#5
ianrinehart
closed
3 years ago
0
a note from our friends in russia
#4
ianrinehart
closed
3 years ago
0
This sucks
#3
ianrinehart
closed
3 years ago
0
V0.1.2+async
#2
esalx
closed
3 years ago
1
attempt to do proper repo
#1
esalx
closed
3 years ago
0