-
Notifications
You must be signed in to change notification settings - Fork 3
coleb/fragment_mapper
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
Trys to find the smallest set of fragments necessary to cover a molecule using a greedy algorithm. Prereqs: RDKit : github.com/rdkit/rdkit Run like this: python is_feasible_mol.py -f fragments.csv molecules.csv mapped_molecules.csv The mappings are stored in mapped_molecules.csv. The following PDF reports are generated as well: Success.pdf - Molecules that could be successfully mapped and the fragments they match against MappingNotFound.pdf - Molecules that are completely covered by the fragments, but a non-overlapping mapping could not be found (for example, two rings would be required to be fused together) NotFullyCovered.pdf - Molecules that have atom topologies completely missing from the fragment set, the missing portion is highlighted in red. TimeLimitExceeded.pdf - Molecules that exceeded the 10 second search limit (haven't seen this occur recently since major tweaks and optimizations to the algorithm).
About
Utilities for finding the smallest set of fragments a molecule is made of using RDKit
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published