Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Version 1.06 #10

Closed
2plusungood opened this issue Jun 3, 2021 · 3 comments
Closed

Version 1.06 #10

2plusungood opened this issue Jun 3, 2021 · 3 comments
Assignees

Comments

@2plusungood
Copy link

Do you think you could update to version 1.06 which was released in December 2020. It has some new flags for polymers and query atoms (NPZz)

@dan2097
Copy link
Owner

dan2097 commented Jun 3, 2021

I'll have a look this weekend, I think it should be relatively straightforward to update

@dan2097 dan2097 self-assigned this Jun 3, 2021
@2plusungood
Copy link
Author

2plusungood commented Jun 3, 2021 via email

dan2097 added a commit that referenced this issue Jun 5, 2021
@dan2097 dan2097 closed this as completed in 9ae2904 Jun 6, 2021
@dan2097
Copy link
Owner

dan2097 commented Jun 6, 2021

I've added the new flags, I expect it should be possible to access the polymer functionality via molToInchi, but I haven't currently added any high level functionality to do this programmatically. The underlying functions are mapped, although one of them in particular (IXA_MOL_SetPolymerUnit) has a very complex method signature!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants