CAT
CAT_0.5
Compound Attachment Tool 0.5.5
CAT Documentation
CAT
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Index
_
|
A
|
C
|
D
|
F
|
G
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H
|
I
|
J
|
K
|
L
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M
|
O
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P
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Q
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R
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S
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T
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U
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W
|
Y
_
_DFCollection (class in dataCAT.df_collection)
A
activation_strain (optional.qd attribute)
as_pdb_array() (in module dataCAT.database_functions)
C
column ( attribute)
core (optional attribute)
core_atom (optional.qd.dissociate attribute)
core_core_dist (optional.qd.dissociate attribute)
core_index (optional.qd.dissociate attribute)
csv_lig (dataCAT.database.Database attribute)
csv_qd (dataCAT.database.Database attribute)
D
Database (class in dataCAT.database)
database (optional attribute)
df (dataCAT.context_managers.OpenLig attribute)
(dataCAT.context_managers.OpenQD attribute)
(dataCAT.df_collection._DFCollection attribute)
dirname (dataCAT.database.Database attribute)
(optional.core attribute)
(optional.database attribute)
(optional.ligand attribute)
(optional.qd attribute)
dissociate (optional.qd attribute)
dummy (optional.core attribute)
F
filename (dataCAT.context_managers.MetaManager attribute)
(dataCAT.context_managers.OpenLig attribute)
(dataCAT.context_managers.OpenQD attribute)
(dataCAT.context_managers.OpenYaml attribute)
from_csv() (dataCAT.database.Database method)
from_hdf5() (dataCAT.database.Database method)
from_pdb_array() (in module dataCAT.database_functions)
functional_groups (optional.ligand attribute)
G
get_df_collection() (in module dataCAT.df_collection)
guess_bonds ( attribute)
H
hdf5 (dataCAT.database.Database attribute)
hdf5_availability() (dataCAT.database.Database method)
I
indices ( attribute)
input_cores
input_ligands
J
job1 (optional.qd.dissociate attribute)
job2 (optional.qd.dissociate attribute)
K
keep_files (optional.qd.dissociate attribute)
L
lig_core_dist (optional.qd.dissociate attribute)
lig_count (optional.qd.dissociate attribute)
ligand (optional attribute)
M
manager (dataCAT.context_managers.MetaManager attribute)
MetaManager (class in dataCAT.context_managers)
mol_format (optional.database attribute)
mongodb (dataCAT.database.Database attribute)
(optional.database attribute)
O
open() (dataCAT.context_managers.MetaManager method)
OpenLig (class in dataCAT.context_managers)
OpenQD (class in dataCAT.context_managers)
OpenYaml (class in dataCAT.context_managers)
optimize (optional.ligand attribute)
(optional.qd attribute)
overwrite (optional.database attribute)
P
path
Q
qd (optional attribute)
R
read (optional.database attribute)
row ( attribute)
S
s1 (optional.qd.dissociate attribute)
,
[1]
sanitize_yaml_settings() (in module dataCAT.database_functions)
settings (dataCAT.context_managers.OpenYaml attribute)
split (optional.ligand attribute)
T
topology (optional.qd.dissociate attribute)
U
update_csv() (dataCAT.database.Database method)
update_hdf5() (dataCAT.database.Database method)
update_mongodb() (dataCAT.database.Database method)
update_yaml() (dataCAT.database.Database method)
W
write (dataCAT.context_managers.OpenLig attribute)
(dataCAT.context_managers.OpenQD attribute)
(dataCAT.context_managers.OpenYaml attribute)
(optional.database attribute)
Y
yaml (dataCAT.database.Database attribute)
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