: Thursday, March 07, 2019 17:39
To: Paul Becherer
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open Babel] Contributed code for new file format
Dear Paul,
Thanks for the test set! (Usually, it's sufficient to post the files somewhere
and paste in the URL or use a .tar.bz2)
ot find a way to
> reproduce the LiH charges.
>
> Kind regards,
>
>
> Paul Becherer
> Development Scientist
>
> Culgi B.V.
> Galileiweg 8
> 2333 BD Leiden
> The Netherlands
> +31-71-332-2056
>
> -Original Message-
> From: Geoffrey Hutchison
>
-
From: Geoffrey Hutchison
Sent: Saturday, March 02, 2019 23:14
To: Paul Becherer
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open Babel] Contributed code for new file format
> Looking at it again now, it seems that the charges from Open Babel's QEq
> often have the wron
> Looking at it again now, it seems that the charges from Open Babel's QEq
> often have the wrong sign or are simply unreasonably large. I have no idea
> what causes that, as I only had a cursory look at the code. But it looks as
> if there's more going on than just the additional
Subject: Re: [Open Babel] Contributed code for new file format
> We could not really find hard guidelines for coding standards, or what kinds
> of tests are desired, so I'd appreciate any feedback on that. The code in the
> patch is based on the exampleformat.cpp template and was further
Once implemented I’d be delighted to publicise it. One of the things I’ve been
trying to do is encourage people to not reinvent the wheel and use existing
cheminformatics libraries.
https://www.macinchem.org/reviews/scientificsoftware/toolkits.php
> We could not really find hard guidelines for coding standards, or what kinds
> of tests are desired, so I'd appreciate any feedback on that. The code in the
> patch is based on the exampleformat.cpp template and was further developed by
> two colleagues and myself at Culgi. We presently test
Hi Paul,
Sounds great.
It'd be definitely nice to have some test cases to ensure that it actually
works as intended and will keep working. It's sound like you have some
already. I can help integrate these if you wish. There is also information
over at
