Index

C

Calculator (class in padelpy2.calculator) check_for_invalid_mols() (in module padelpy2.utils) config (padelpy2.calculator.Calculator attribute) (padelpy2.config.PaDELConfig attribute)

convert3d (padelpy2.config.PaDELConfig attribute) count_descriptor_types() (in module padelpy2.utils) create_descriptortypes_xml() (in module padelpy2.utils)

D

desc_class (padelpy2.descriptors.Descriptor attribute) description (padelpy2.fingerprints.Fingerprint attribute) descriptions (padelpy2.descriptors.Descriptor attribute)

Descriptor (class in padelpy2.descriptors) descriptors (padelpy2.descriptors.Descriptor attribute) detectaromaticity (padelpy2.config.PaDELConfig attribute)

F

Fingerprint (class in padelpy2.fingerprints)

fp_class (padelpy2.fingerprints.Fingerprint attribute)

I

is_3d (padelpy2.descriptors.Descriptor attribute)

L

log (padelpy2.config.PaDELConfig attribute)

M

maxcpdperfile (padelpy2.config.PaDELConfig attribute) maxruntime (padelpy2.config.PaDELConfig attribute) module padelpy2 padelpy2.calculator padelpy2.config padelpy2.descriptors padelpy2.fingerprints padelpy2.utils padelpy2.wrapper

N

n_2d (padelpy2.calculator.Calculator attribute) n_3d (padelpy2.calculator.Calculator attribute)

n_bits (padelpy2.fingerprints.Fingerprint attribute) n_fp (padelpy2.calculator.Calculator attribute)

P

PaDELConfig (class in padelpy2.config) padeldescriptor() (in module padelpy2.wrapper) padelpy2 module padelpy2.calculator module padelpy2.config module

padelpy2.descriptors module padelpy2.fingerprints module padelpy2.utils module padelpy2.wrapper module popen_timeout() (in module padelpy2.utils)

R

remove_files() (in module padelpy2.utils) removesalt (padelpy2.config.PaDELConfig attribute)

retain3d (padelpy2.config.PaDELConfig attribute) retainorder (padelpy2.config.PaDELConfig attribute)

S

sp_timeout (padelpy2.config.PaDELConfig attribute)

standardizenitro (padelpy2.config.PaDELConfig attribute) standardizetautomers (padelpy2.config.PaDELConfig attribute)

T

tautomerlist (padelpy2.config.PaDELConfig attribute)

threads (padelpy2.config.PaDELConfig attribute)

U

usefilenameasmolname (padelpy2.config.PaDELConfig attribute)

W

waitingjobs (padelpy2.config.PaDELConfig attribute)

write_mols_to_tempfile() (in module padelpy2.utils) write_xml_string_to_tempfile() (in module padelpy2.utils)

X

xml (padelpy2.calculator.Calculator attribute)