eMolFrag icon indicating copy to clipboard operation
eMolFrag copied to clipboard

Published 20 hours ago • verified publisher icon liutairan
→

Metadata

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

Results 3 eMolFrag issues
Sort by recently updated
recently updated
newest added

Error Code: 1092.

4 comment

My mol2 files look accurate, but when running the emolfrags.py script I am getting this error. In addition out of 1000 molecules I get in output-bricks only few files. My...

srdjanma avatar srdjanma

no connectivity information

None of the bricks in the output have connectivity information

cplateVT avatar cplateVT

It would be cool to have a pip package

5 comment

Hello, So that people can just do: ```bash pip install emolfrag ``` Regards, F.

UnixJunkie avatar UnixJunkie

enhancement

← Metadata

48
Stars
23
Forks
Watchers

Owner

verified publisher icon liutairan

Metadata

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

Back