Re: [Rdkit-discuss] IsBondRotatable() ?

[Tim Dudgeon]

Jan,
Thanks. That looks useful.
Tim

On Sun, May 31, 2020 at 10:50 AM Jan Halborg Jensen 
wrote:

> Here’s some code. I found the first SMARTS string somewhere (can’t take
> credit for that) and added the two others (I think):
>
> https://github.com/jensengroup/get_conformations/blob/4f3c5ef47f66708defc64196c94e427a956b8f15/get_conformations.py#L16
>
> On 30 May 2020, at 13.38, Tim Dudgeon  wrote:
>
> Is there an easy way to ask whether a particular bond is rotatable?
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
>
> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discussdata=02%7C01%7Cjhjensen%40chem.ku.dk%7Cc0c2816acd794511223e08d8048e2a7c%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637264355938014332sdata=77o142MKG6w9YRjfxY34%2Fs2WQ6WS8018EkjshXnSDtM%3Dreserved=0
>
>
>
___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Re: [Rdkit-discuss] IsBondRotatable() ?

[Jan Halborg Jensen]

Here’s some code. I found the first SMARTS string somewhere (can’t take credit 
for that) and added the two others (I think):
https://github.com/jensengroup/get_conformations/blob/4f3c5ef47f66708defc64196c94e427a956b8f15/get_conformations.py#L16

On 30 May 2020, at 13.38, Tim Dudgeon 
mailto:tdudgeon...@gmail.com>> wrote:

Is there an easy way to ask whether a particular bond is rotatable?
___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discussdata=02%7C01%7Cjhjensen%40chem.ku.dk%7Cc0c2816acd794511223e08d8048e2a7c%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637264355938014332sdata=77o142MKG6w9YRjfxY34%2Fs2WQ6WS8018EkjshXnSDtM%3Dreserved=0

___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

[Rdkit-discuss] IsBondRotatable() ?

[Tim Dudgeon]

Is there an easy way to ask whether a particular bond is rotatable?
___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss