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.

Sign up for GitHub

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

Jump to bottom

SMILES in output.html is hardcoded for Nickel? #53

Open
cfgoldsmith opened this issue Dec 7, 2018 · 3 comments
Open

SMILES in output.html is hardcoded for Nickel? #53

cfgoldsmith opened this issue Dec 7, 2018 · 3 comments

Comments

@cfgoldsmith
Copy link
Owner

Can we replace 'Ni' with 'X' in SMILES? Or allow the user to include an element in the input file?
@rwest
Copy link
Collaborator

rwest commented Dec 8, 2018 •
edited
Loading

X would be an invalid SMILES but more honest for the generic case with arbitrary LSR parameters.
If we move towards LSR parameters being chosen to represent specific metals which are chosen in the input file (see #50), then having this metal used in this SMILES makes perfect sense

@rwest rwest mentioned this issue Feb 11, 2019
Closed
@rwest
Copy link
Collaborator

rwest commented Apr 8, 2019

  1. for now, switch to Pt

@rwest rwest mentioned this issue Apr 8, 2019
Open
@mazeau
Copy link

mazeau commented Apr 18, 2019

I changed the Ni to Pt SMILES output in my cat branch

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
3 participants
@rwest @cfgoldsmith @mazeau