Greg Landrum a9477d2694 Modernization of some substructure code (#8450) ...

* use std::span for substruct match callbacks

This removes a copy from every evaluation of potential matches

* some cleanup/modernization

* some modernization

* deprecate chiralAtomCompat

* small optimization

* remove naked pointers

* improve new_timings.py script

* changes suggested in review

* response to review

* response to review

2025-05-12 06:33:25 +02:00

..

bench_cartridge.sql

update cartridge benchmarking script

2012-10-07 04:38:27 +00:00

chiral_embed.py

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

fingerprint_screenout.py

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

new_timings.py

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

timings.py

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00