Reads points from ESRI shapefiles. The out port contains the points plus metadata. The points may be visualized via the "Open Str…

Predict metabolites from parent molecules using Sygma ( https://github.com/3D-e-Chem/sygma ). Resolving "'sygma' Python package n…

Converts a binary Canvas Matrix into the output table Backend implementation utilities/canvasPW2CSV canvasPW2CSV is used to imple…

Direct Principal Components generation without intermediate analysis Backend implementation utilities/canvasPCA The command line …

Glide ligand docking jobs require a set of previously calculated receptor grids and one or more ligand structures. Preparation of…

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data an…

Build a Bayes model from binary or continuous training data that can then be applied to other data sets. Both training set and te…

Convert column values from kJ/mol to kcal/mol or from kcal/mol to kJ/mol

Carries out a site-finding job, then calculates SiteMaps for each qualifying site-point grouping, and finally evaluates the SiteM…

PLS analysis is carried out on input data to build a multiple linear regression model that can then be applied to other data sets…

Pose-viewer data (mae format) are read in and the structures (CTs) in them are sorted by some score. New pose-viewer output can t…

Filter and eliminate non-drug-like molecules using standard REOS (Rapid Elimination of Swill) rules. Backend implementation utili…

Convert Maestro to PDB format. Backend implementation $SCHRODINGER/utilities/structconvert Note: Currently, every input maestro c…

Takes pose viewer input (receptor and ligands) and filters out poses that do not meet the user-specified requirements for interac…

This node parses the given location containing workflows and displays information about all the workflows and nodes. If left blan…

This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries. The user can control the temperatu…

Export an image column to LiveDesign Requires Workflow Credentials or 'Credentials Input' Quick Form node with name: ld_credentia…

Import structures and data from a LiveDesign project. Requires Workflow Credentials or 'Credentials Input' Quick Form node with n…

Extract properties from Maestro, Sequence and Alignment Cells. Note that the list of available properties can only be determined …

Set up the reaction or reaction sequence. Three methods are available for creating the reaction sequence: PathFinder analysis, wh…