FragIt fragit-main issues

FragIt / fragit-main

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python setup.py install throws deprecated warwning

#38 acnash closed 7 months ago
5
can't copy 'share/hmo/6-31G*': doesn't exist or not a regular file

#37 Yeating opened 1 year ago
1
Selection of binding site amino acids only for FMO

#36 haroldgrosjean opened 2 years ago
2
Fragmentation of hetoroatoms to separate fragments in molecules

#35 jokpreiksa opened 3 years ago
0
formalCharges Issue

#34 bhwl12 opened 4 years ago
4
Z2LABEL should be used for converting index to atom symbol

#33 iwatobipen closed 4 years ago
0
<< Error running FragIt >>

#32 icamps opened 4 years ago
0
<< OpenBabel error >>

#31 icamps opened 5 years ago
2
<< Web site >>

#30 icamps closed 5 years ago
1
Naming fails when metal atoms are present

#29 cstein opened 5 years ago
0
SMARTS patterns to guesstimate fragment charges

#28 cstein opened 6 years ago
0
Make FragIt agnostic to underlying APIs

#27 cstein opened 6 years ago
1
Explicit fragmentation between pairs of atoms with metals/ions fails

#26 cstein closed 6 years ago
1
Make the GAMESS-FMO writer template based

#25 cstein opened 7 years ago
0
Dump input configuration file in output

#24 cstein closed 6 years ago
0
Demote EFP waters in PyMol output to lines

#23 cstein closed 7 years ago
1
Error in .pymol scripts using python3

#22 cstein closed 7 years ago
0
Change default fragmentation params to FragItDataBase

#21 cstein closed 7 years ago
1
ColorFragments by charge

#20 cstein closed 7 years ago
1
Dump fragment name label in .pymol script upon creation

#19 cstein closed 7 years ago
1
Add option to include waters as EFP in GAMESS-FMO

#18 cstein closed 7 years ago
4
Remove the need for command line options

#17 cstein opened 7 years ago
2
Provide some FMO output options

#16 cstein closed 7 years ago
1
Redundant RAFO in $FMO group causes error if no bonds are cut.

#15 andersx closed 8 years ago
4
fragit_prefix in setup.py is wrong

#14 cstein closed 8 years ago
0
ImportError of openbabel in cmdline gives wrong errormessage

#13 cstein closed 8 years ago
1
Misleading error message

#12 foeroyingur closed 8 years ago
0
Use atom names from PDB files

#11 cstein closed 10 years ago
0
Protonated Histine charges are wrong

#10 cstein closed 8 years ago
1
MFCC order 1 bug

#9 foeroyingur closed 10 years ago
0
No sanity check on parameters from configuration file

#8 cstein closed 10 years ago
1
structure files with metal(s) in them fails

#7 cstein closed 11 years ago
1
No 'file not found' when specifying non-existing config file

#6 cstein closed 11 years ago
0
pymol scripts should be named pml, not pymol

#5 cstein closed 11 years ago
0
Include minimum fragment size option

#4 cstein opened 11 years ago
0
LOCAL=BOYS specified in gamess input for FMO even for molecular clusters

#3 cstein closed 11 years ago
0
Ambiguous name 'GAMESS' for writer

#2 cstein closed 11 years ago
0
Default value of --output-buffer-distance is not zero

#1 cstein closed 11 years ago
0