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can't copy 'share/hmo/6-31G*': doesn't exist or not a regular file

Status: Open.

#37 In FragIt/fragit-main;

· Yeating opened on Jul 29, 2022

Selection of binding site amino acids only for FMO

Status: Open.

#36 In FragIt/fragit-main;

· haroldgrosjean opened on Sep 14, 2021

Fragmentation of hetoroatoms to separate fragments in molecules

Status: Open.

#35 In FragIt/fragit-main;

· jokpreiksa opened on Mar 15, 2021

formalCharges Issue

Status: Open.

#34 In FragIt/fragit-main;

· bhwl12 opened on Jun 20, 2020

<< Error running FragIt >>

Status: Open.

#32 In FragIt/fragit-main;

· icamps opened on Jan 24, 2020

<< OpenBabel error >>

Status: Open.

#31 In FragIt/fragit-main;

· icamps opened on Jun 1, 2019

Naming fails when metal atoms are present

Status: Open.

#29 In FragIt/fragit-main;

· cstein opened on Feb 4, 2019

SMARTS patterns to guesstimate fragment charges

Status: Open.

#28 In FragIt/fragit-main;

· cstein opened on Sep 11, 2017

·  

2.0

Make FragIt agnostic to underlying APIs

enhancement

Status: Open.

#27 In FragIt/fragit-main;

· cstein opened on Sep 11, 2017

·  

2.0

Make the GAMESS-FMO writer template based

enhancement

Status: Open.

#25 In FragIt/fragit-main;

· cstein opened on May 3, 2017

·  

1.9

Remove the need for command line options

enhancement

Status: Open.

#17 In FragIt/fragit-main;

· cstein opened on Aug 10, 2016

·  

1.9

Include minimum fragment size option

enhancement

Status: Open.

#4 In FragIt/fragit-main;

· cstein opened on Aug 27, 2012