This procedure describes a method for accessing the chemical space of fragments containing fewer than 13 heavy atoms. It is very similar to GDB13, but the code is open source. We have different filters for fragment selection. You can learn the details of fragment generation. Please cite the paper (https://doi.org/10.1186/s13321-022-00598-4) if you use this code.
-
Notifications
You must be signed in to change notification settings - Fork 4
License
KeenThera/fragment_generation
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
No description, website, or topics provided.
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published