aleimi 0.0.0a3

aleimi is a python package for conformational analysis of small molecules

Coded with MOPAC2016 (Version: 21.329L)

Now you should be able to use the command line without problems:

aleimi -h

And get:

positional arguments:
  suppl                 The path were the molecule(s) is(are)

optional arguments:
  -h, --help            show this help message and exit
  -p PARAMS, --params PARAMS
                        Parameters to run ALEIMI

How to use it

It should be simple. Let’s assume that you have in ~/my_project/mols a batch of molecules (and nothing more); it doesn’t matter the format (.pdb, .mol, .pdbqt, .smi, etc.), aleimi will try to handled. And also you would like to pass some parameters because you don’t like the default ones. Then you have a text file like ~/my_project/my_awesome_params.txt.

Then it should as easy as call

aleimi ~/my_project/mols -p ~/my_project/my_awesome_params.txt

And all the magic will be done!

-p, –params option

This option will control the parameters of the functions:

aleimi.tools.mopac
aleimi.boltzmann.main
aleimi.extractor.main

A default param file will be filled with keyword = value lines, ‘#’ at the beginning will be interpreted as comment lines and empty lines will be discarded. could be (in this case there is not need to specified because are the default options) like:

# For Mopac
mopacExecutablePath = '/opt/mopac/MOPAC2016.exe'

# For Boltzmann
Bd_rmsd = 1.0
Bd_E = 0.0
BOutPath = True

# For extractor
energy_cut = 2,
conformer_cut = 0,
engine = 'psi4',
machine = 'smaug',
mkdir = True,
jobsh = True,

You could also add some extra keywords that will pass to the templates.INPUT class that is in charge to construct the input files for the QM package. But this part is very specific and probably you will need to make some changes in the code that adjust to your necessities.