Ligand-based Pharmacophore Creator

The Ligand-based Pharmacophore Creator node generates ligand-based pharmacophores from a list of given ligands.

Input ports

1. Type: Table
   Input molecule table
   Table containing training-set molecules and possibly test-set and/or ignored-set molecules. If no column is present specifying the type of set, molecules are included in the training-set per default behaviour
2. Type: Table
   Pharmacophore bias
   Table containing one pharmacophore to be used as bias. In case this table contains multiple pharmacophores, the last one is used. If separation per cluster is activated, this table also needs to contain cluster information. For each cluster, the last pharmacophore in the input table with the respective Cluster ID is then used. In case there is no pharmacophore with the according Cluster ID for a specific sufficiently large molecule cluster, no bias is set

Output ports

1. Type: Table
   Output pharmacophores
   Table containing the pharmacophore model(s)
2. Type: Table
   Output molecules
   Table containing the input training and test set molecules in aligned state