SEDenmarkLab / molli_firstgen

In silico library generation tool box

SEDenmarkLab/molli_firstgen Issues

Something that i found not intuitive - changing the comment to make the behavior more obvious.
Closed a year ago2
hilarious typo
Closed a year ago
Molecule.to_xml() failure
Closed a year ago1
obabel on windows
Updated 2 years ago1
cdxml parser doesn't stop you when using explicit hydrogens
Closed a year ago1
constructor for molecule object
Updated 3 years ago
sterimol parameters from collection
Updated 3 years ago
AEIF/atomic charge compatibility
Closed a year ago1
Instantiating molecule from files: let's make it general
Closed a year ago1
Crest conformer search/screen issue: when jobs timeout/fail
Closed a year ago2
easy fix- adding repr and fixing clone
Updated 3 years ago
Concurrent/External driver NWChem issue: basis set reading
Closed a year ago2
Molecule class instance cannot be built from mol2 files generated by molli: from_mol2() bug and fix
Closed a year ago2
Extending compatibility of Molecule class instantiation from other file types
Updated 3 years ago1
Grid descriptor class: adding support for multiple descriptors at gridpoints
Closed a year ago1
Inheritance problem with Async external driver superclass
Closed a year ago1
Backup intermediate calculation files with CONCURRENT drivers
Updated 3 years ago
Support for charges
Updated 3 years ago1
Feature suggestions
Updated 3 years ago1
a note from our friends in russia
Closed 3 years ago
This sucks
Closed 3 years ago