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OpenDAS
OpenFold
Commits
cfb4c19c
Commit
cfb4c19c
authored
Apr 23, 2024
by
jnwei
Committed by
Jennifer
May 02, 2024
Browse files
run_pretrained_openfold.py: Change default paths of binary to be conda environment bin
parent
f4e54ec7
Changes
2
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2 changed files
with
11 additions
and
7 deletions
+11
-7
README.md
README.md
+1
-1
scripts/utils.py
scripts/utils.py
+10
-6
No files found.
README.md
View file @
cfb4c19c
...
@@ -188,7 +188,7 @@ python3 run_pretrained_openfold.py \
...
@@ -188,7 +188,7 @@ python3 run_pretrained_openfold.py \
where
`data`
is the same directory as in the previous step. If
`jackhmmer`
,
where
`data`
is the same directory as in the previous step. If
`jackhmmer`
,
`hhblits`
,
`hhsearch`
and
`kalign`
are available at the default path of
`hhblits`
,
`hhsearch`
and
`kalign`
are available at the default path of
`/usr/bin`
, their
`binary_path`
command-line arguments can be dropped.
your conda environment's
`bin`
directory
, their
`binary_path`
command-line arguments can be dropped.
If you've already computed alignments for the query, you have the option to
If you've already computed alignments for the query, you have the option to
skip the expensive alignment computation here with
skip the expensive alignment computation here with
`--use_precomputed_alignments`
.
`--use_precomputed_alignments`
.
...
...
scripts/utils.py
View file @
cfb4c19c
import
argparse
import
argparse
import
ctypes
import
ctypes
from
datetime
import
date
from
datetime
import
date
import
os
import
sys
import
sys
from
pathlib
import
Path
CONDA_ENV_BINARY_PATH
=
Path
(
os
.
environ
[
'CONDA_PREFIX'
])
/
'bin'
def
add_data_args
(
parser
:
argparse
.
ArgumentParser
):
def
add_data_args
(
parser
:
argparse
.
ArgumentParser
):
parser
.
add_argument
(
parser
.
add_argument
(
'--uniref90_database_path'
,
type
=
str
,
default
=
None
,
'--uniref90_database_path'
,
type
=
str
,
default
=
None
,
...
@@ -30,22 +34,22 @@ def add_data_args(parser: argparse.ArgumentParser):
...
@@ -30,22 +34,22 @@ def add_data_args(parser: argparse.ArgumentParser):
'--bfd_database_path'
,
type
=
str
,
default
=
None
,
'--bfd_database_path'
,
type
=
str
,
default
=
None
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--jackhmmer_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
jackhmmer'
'--jackhmmer_binary_path'
,
type
=
Path
,
default
=
CONDA_ENV_BINARY_PATH
/
'
jackhmmer'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--hhblits_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
hhblits'
'--hhblits_binary_path'
,
type
=
Path
,
default
=
CONDA_ENV_BINARY_PATH
/
'
hhblits'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--hhsearch_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
hhsearch'
'--hhsearch_binary_path'
,
type
=
str
,
default
=
CONDA_ENV_BINARY_PATH
/
'
hhsearch'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--hmmsearch_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
hmmsearch'
'--hmmsearch_binary_path'
,
type
=
str
,
default
=
CONDA_ENV_BINARY_PATH
/
'
hmmsearch'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--hmmbuild_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
hmmbuild'
'--hmmbuild_binary_path'
,
type
=
str
,
default
=
CONDA_ENV_BINARY_PATH
/
'
hmmbuild'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--kalign_binary_path'
,
type
=
str
,
default
=
'/usr/bin/
kalign'
'--kalign_binary_path'
,
type
=
str
,
default
=
CONDA_ENV_BINARY_PATH
/
'
kalign'
,
)
)
parser
.
add_argument
(
parser
.
add_argument
(
'--max_template_date'
,
type
=
str
,
'--max_template_date'
,
type
=
str
,
...
...
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