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- [X] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 2.4.1
Operating system and version: Windows 7
## Expect…
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Messing with the charge button, it gives me the option to add radicals, but I can't draw out lone pairs. Other libraries have similar functionality to add multiple lone pairs to an atom. Similar to ho…
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Import investigation type as CSV file.
* assumption: user knows the type of investigation and can specified this on import.
* Header names in CSV should match property names in the wiki. this ma…
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We just finished our new electronic laboratory notebook designed for organic chemists ... but not only!
Have a look at www.c6h6.org and our small explanation video https://youtu.be/SHN07asZaGc
Hop…
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Hi guys,
Just been reading the tutorial and nearly all the examples I can find of Kekule.IO.loadFormatData() uses the 'cml' type. I was wondering, is it possible to use the 'smi' type to load data in…
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http://chemwiki.scc.kit.edu/main/mediawiki/Molecule:100508
I wanted to midify the structure of BIH as it looks a bit odd (older version of ketcher) and Laura added it to a publication page where it…
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In the installation instructions it says:
> Environment variables:
> PREFIX_PATH Colon-delimited list of paths to search for headers and
> libraries, e.g. $HOME/mmtf-cpp:$HO…
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For the 1.0 release all previously deprecated functionality can be removed. They should be identifiable in the code base via a `DEPRECATED` in the docstring or a `DeprecationWarning` that is raised.
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#### API Porting Status
_We are slowly working towards exposing all the InCHI functions. PRs welcome._
A. Generation of InChI from structure
- [ ] GetINCHI | `int INCHI_DECL GetINCHI(inchi_In…
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Should be a very easy fix, for someone that knows where to look.
@alanbchristie will bug @duncanpeacock for pointers.
Here's one version of the user request:
> I was also wondering whether i…