I'm using the org.openscience.smsd (external) code.
My question is should I switch to the older (deprecated)
org.openscience.cdk.smsd classes?
Tim
On 28/08/2019 12:47, John Mayfield wrote:
Which SMSD are you using? I don't have control over the downstream one.
On Wed, 28 Aug 2019 at 10:16,
Which SMSD are you using? I don't have control over the downstream one.
On Wed, 28 Aug 2019 at 10:16, Tim Dudgeon wrote:
> Unfortunately other parts of my code are using new features such as
> IAtomContainer.atoms() so whilst switching to the legacy IAtomContainer
> avoids the alignment problem
Unfortunately other parts of my code are using new features such as
IAtomContainer.atoms() so whilst switching to the legacy IAtomContainer
avoids the alignment problem it looks to be a no go as a solution.
Would switching to the legacy classes in the org.openscience.cdk.smsd
package be an
Okay code is likely adding atoms/bonds in the wrong order, will fix it.
On Tue, 27 Aug 2019 at 18:18, Tim Dudgeon wrote:
> Hi John,
>
> Yes, turning off AtomContainer2 avoids the error.
>
>
> On 27/08/2019 16:31, John Mayfield wrote:
>
> Hmm odd, in legacy so expected but tests seem okay. Can
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