drugforge.alchemy.cli.utils

Functions

`cinnabar_femap_get_largest_subnetwork`(...)	From a disconnected femap, returns the subnetwork with the largest number of nodes using a networkx workaround.
`cinnabar_femap_is_connected`(fe_map)	Checks whether the provided femap is connected or not.
`get_cdd_molecules`(protocol_name[, ...])	Search the CDD protocol for molecules with experimental values and return a list of drugforge ligands.
`get_cpus`(cpus)	Work out the number of cpus to use based on the request and the machine.
`has_warhead`(ligand)	Check if the molecule has a potential covalent warhead based on the presence of some simple SMARTS patterns.
`print_header`(console)	Print an ASAP-Alchemy header
`print_message`(console, message)	Print a padded message to the console using rich.
`pull_from_postera`(molecule_set_name)	A convenience method with tucked imports to avoid importing Postera tools when not needed.
`report_alchemize_clusters`(...)	does some reporting alchemical cluster and outsider composition for asap-alchemy.prep.alchemize().
`upload_to_postera`(molecule_set_name, target, ...)	A convenience method to format predicted absolute DG values using Alchemy and upload to postera with tucked imports to avoid importing Postera tools.

Classes