|
|
EST_INPUT = 10000
Tag to mark comments in processed files
|
|
|
COMMENT_TAG = '#'
SMARTS match counter separator to indicate distinct counts
|
|
|
MATCH_DELIM = '\t'
SMIRKS string representing a separation of reactants and
products
|
|
|
REACTION_DELIM = '>>'
Delimiter to indicate separate molecule list components.
|
|
|
MOL_LIST_DELIM = ',' |
|
|
REACTION_PROFILE_DELIM = '\n' |
|
|
REACTION_LABEL = 'SMIRKS[' |
|
|
REACTION_LABEL_END = ']'
Label for reactant index list
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|
|
REACTANT_LIST_LABEL = 'Reactants'
Application name, for example to identify a common logger
object
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|
|
APPLICATION_NAME = 'CHEM.CombiCDB'
Default level for application logging.
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|
|
LOGGER_LEVEL = 20
Default format of logger output
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|
|
LOGGER_FORMAT = '[%(asctime)s %(levelname)s] %(message)s'
Sentinel value to change a charged atom into an uncharged neutral
atom.
|
|
|
SENTINEL_NEUTRAL_CHARGE = 100
|
|
|
SENTINEL_RADICAL_CHARGE = 200
|
|
|
SENTINEL_CHARGE = 50
|
|
|
SENTINEL_LEAVING_GROUP_CHARGE = 300
|
|
|
SENTINEL_OPTIONAL_STEP_CHARGE = 75
|
|
|
SENTINEL_REJECT_CHARGE = 400
|
|
|
SENTINEL_REJECT_IMMEDIATE_CHARGE = 350
|
|
|
SENTINEL_LABEL_CHARGE = 1000
|
|
|
NORMAL_CHARGE_THRESHOLD = 3
|
|
|
MAX_TRIES = 2
|
|
|
REQUIRED_ATOMIC_NUMS = [6] |
|
|
OK = 0
|
|
|
CAUTION = 1
|
|
|
WARNING = 2
|
|
|
ERROR = 3
|
|
|
DISFAVORED = 4
|
|
|
RETRO_ONLY = 5
|
|
|
SYNTHESIS_CACHE_MAX = 100
|
|
|
SYNTHESIS_CACHE_SCALEBACK = 20
|
|
|
CACHE_CODE = 'Cache' |
|
|
SAMPLE_REACTION_CLASS = 'Example' |
|
|
LIST_SUFFIX = '_list' |
|
|
ATOM_DELIM = ',' |
|
|
ARROW_DELIM = ';' |
|
|
SINGLE_ARROW = '-' |
|
|
DOUBLE_ARROW = '=' |