-
Notifications
You must be signed in to change notification settings - Fork 46
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
Build a MOF with given building blocks (metal and linkers) #421
Comments
Hello and welcome! Do you have an image or example structure of the mof and sbu complex topology? That would help us determine if we can make it. Andrew |
Thanks for your reply, For example something like this: Given the linkers and metal: We can build the MOF. Thank you, |
So, technically, stk can make things like this (see the Periodic COF topologies). However, as it stands, there is no 3D periodic PCU topology graph or vertices that will orient correctly. Would you be interested in implementing this? if so, we can help you! |
Yes, could you please help me to implement. No matter if the orientation is not correct. |
If you are happy to have the first go, here are the things you need to implement:
@lukasturcani - please edit/add/fill in details I have missed or got wrong. (I also think this could help the documentation if you think it is a good description) |
Thanks for your help. To be honest, I was looking for a simpler way, something like this in molsimplify: Unfortunately, I couldn't install molsimplify yet due to technical issues. If I can't get the output from that, I will implement the code as you suggested. Thanks again for your help. |
@ClinicalAI I am interested in doing the same thing, did you implement this? I don't want to duplicate work. Cheers. |
Hi,
I am wondering if there is any way to build the following MOF structures gives the metal and linker:
For example given the following building blocks (metal and linkers)
To make the following complex:
Any help or code example will be appreciated.
Thank you,
The text was updated successfully, but these errors were encountered: