-
Notifications
You must be signed in to change notification settings - Fork 2
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
extend the color definition #7
Open
nbehrnd
wants to merge
6
commits into
M-R-Schaefer:master
Choose a base branch
from
nbehrnd:colors
base: master
Could not load branches
Branch not found: {{ refName }}
Loading
Could not load tags
Nothing to show
Loading
Are you sure you want to change the base?
Some commits from the old base branch may be removed from the timeline,
and old review comments may become outdated.
Open
Commits on Feb 12, 2023
-
Test-wise addition for / about nitrogen. Tested on the example of pyridine by openbabel from the SMILES string (`c1ccncc1`), and diethylamine (`CCNCC`).
Configuration menu - View commit details
-
Copy full SHA for 6b65702 - Browse repository at this point
Copy the full SHA 6b65702View commit details -
Tested for the examples of diethylether (`CCOCC`), THF (`C1COCC1`), and propan-2-ol (`C(C)(O)(C)`) in .xyz files generated by obabel.
Configuration menu - View commit details
-
Copy full SHA for 63e398d - Browse repository at this point
Copy the full SHA 63e398dView commit details -
Tested with openbabel generated .xyz about diethyl thioether (`CCSCC`) and furfural (`O=Cc1cccs1`). However, contrasting to e.g., the depiction with openbabel generated .pov, the C-S bonds no longer are visible.
Configuration menu - View commit details
-
Copy full SHA for 3fc7f6a - Browse repository at this point
Copy the full SHA 3fc7f6aView commit details -
Tested with openbabel SMILES string of fluoroethane (`CCF`). The .pov/.ini and subsequent generation of .png seem fine.
Configuration menu - View commit details
-
Copy full SHA for 4e95454 - Browse repository at this point
Copy the full SHA 4e95454View commit details -
tentative addition for/about Cl
Introduction of chlorine. Tested with an .xyz about chloroethane (`CCCl`) generated by openbabel, the chlorine atom is depicted as sphere, separated from the backbone of the molecule. Because of a similar observation for compounds with C-S bonds, and because the analogue CCF was rendered well, perhaps the assignment where to draw a bond faces an obstacle here.
Configuration menu - View commit details
-
Copy full SHA for a457a40 - Browse repository at this point
Copy the full SHA a457a40View commit details
Commits on Apr 25, 2023
-
organize atom definition more like a dictionary
The previous approach requires four lines each for every atom type as an instance of class Atom. I think an approach which uses the element symbol as key to a the corresponding values of mass, radiosity, and rgb coordinates in a dictionary is - in comparison to this one - easier to read, and to maintain. Lacking any better inspiration, atoms with atom types not yet explicitly defined in said dictionary default to hydrogen. In such an instance, the conversion will not stop for good, however is going to issue one warning for each atom not fully defined (yet).
Configuration menu - View commit details
-
Copy full SHA for 6831cb0 - Browse repository at this point
Copy the full SHA 6831cb0View commit details
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.