CANDO

CANDO copied to clipboard

zfalls

e.g., cmpd_set in canpredict should be cmpd_lib, or something similar.

zfalls

Adding "return" statements to a couple key functions (particularly canpredict) to make them more compatible with external functions, so you don't need to write to file and then read from...

zfalls

So get_data() works correctly

zfalls

zfalls

zfalls

canbenchmark_ddi and canpredict

zfalls

Removed the references to objects within objects to reduce memory usage and depth. Check all functions to confirm they work properly.

zfalls

I would like to ostensibly replace the flat files with these portable dbs.

zfalls

Created a new benchmarking function called canbenchmark_new() which uses a methodology similar to canpredict_compounds() to assess performance using the classic CANDO metrics (i.e., AIA, APA, and IC), which all are...

zfalls