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

Radius #19

Closed
caominhtr opened this issue Jan 11, 2024 · 1 comment
Closed

Radius #19

caominhtr opened this issue Jan 11, 2024 · 1 comment

Comments

@caominhtr
Copy link

As far as i know the way to visualize the pharmacophore feature is sphere shape, but i dont see the default radius that psearch current uses. Is there any way to modify that when building the pharmacophore model?

@DrrDom
Copy link
Collaborator

DrrDom commented Jan 12, 2024

There is no classical feature radius. This alignment-free approach is somewhat different from others. A some sort of radius is a binning step (bin_step), which can be specified during model building (psearch) and database generation (gen_db) to perform screening (screen_db). This binning step add fuzziness in pharmacophore matching, but it works somewhat differently from a feature radius in alignment-based approaches.
For visualization one may use any radius, but it can be specified explicitly to correspond to a binning step.

@DrrDom DrrDom closed this as completed Jan 22, 2025
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