scnc
/
openfold
mirror of https://github.com/aqlaboratory/openfold.git
2
0
Fork 0
Code Issues Projects Releases Wiki Activity

Add option to subtract pLDDT from 100

This commit is contained in:
Gustaf Ahdritz 2022-07-08 16:49:48 -04:00
parent d2cf0f504c
commit 9617306a75
1 changed files with 8 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
run_pretrained_openfold.py
View File

@ -130,6 +130,9 @@ def prep_output(out, batch, feature_dict, feature_processor, args):
plddt[..., None], residue_constants.atom_type_num, axis=-1 plddt[..., None], residue_constants.atom_type_num, axis=-1
) )
if(args.subtract_plddt):
plddt_b_factors = 100 - plddt_b_factors
# Prep protein metadata # Prep protein metadata
template_domain_names = [] template_domain_names = []
template_chain_index = None template_chain_index = None
@ -563,6 +566,11 @@ if __name__ == "__main__":
Significantly improves runtime at the cost of lengthy Significantly improves runtime at the cost of lengthy
'compilation.' Useful for large batch jobs.""" 'compilation.' Useful for large batch jobs."""
) )
parser.add_argument(
"--subtract_plddt", action="store_true", default=False,
help=""""Whether to output (100 - pLDDT) in the B-factor column instead
of the pLDDT itself"""
)
add_data_args(parser) add_data_args(parser)
args = parser.parse_args() args = parser.parse_args()