Command Line Interface (CLI)

HSPiP comes with a powerful bonus feature for those in large organisations who want multiple users to be able to pose standardised questions to HSPiP and receive answers in standard formats for further processing within the organisation's computational infrastructure.

You copy your current HSPiP program folder onto your server and use a simple, robust, Command Line Interface (CLI) to provide answers to many standard queries, especially those involving Y-MB predictions and Solvent Optimizations. The answers provided are identical to those provided via the standard GUI version because the same subroutines are used - it is just the matter of input and output that is different.

The user simply places any desired input datasets (such as a list of solvents, in standard Optimizer .sof format), sends a command line request and receives the answers in a file called Out.dat. The user's own computational infrastructure then parses Out.dat into their own system, e.g. within an eNotebook.

The reason for this simplicity is that the HSPiP team does not attempt to handle any of the complexities of users' server systems. It is up to the user to place the required input files, to delete them after use, to retrieve the data in Out.dat and to handle any conflicts from multiple simultaneous requests. Systems like Pipeline Pilot handle all these features very well and we do not try to anticipate how any individual system might want to work.

Here is the current set of options that are fully explained in HSPiP Command Line Interface.docx. As a specific example, to get a set of HSP values from a Name plus SMILES set called MySet.txt the instruction would be "HSPiP.exe Y-MBF MySet.txt"

Command	Input	Extra	Comment
Y-MBS or Y-MBSX	SMILES		A Single Y-MB calculation (with e Xtra data)
Y-MBF or Y-MBFX	Input File		Y-MB on a File of SMILES (with e Xtra data)
Sphere	Input File	[1-3GA]	Do a Sphere fit to a HSD set [with Options]
SO2 or SO3	Input File	dD dP dH⁴	Find the best 2 or 3 solvents
SOPW or SOTW or SOQW^§	Input File	dD dP dH⁴	Get a PW/ TW/QW list of solvents
SOBD	Input File	dD dP dH⁴ D Step⁶
SOE	Input File	dD dP dH⁴ h T V s A %⁷	Get a 30-step evaporation curve
Distance-S	Input File	Input File¹	Calculate the Distance & RED of a list from target(s) in SMILES format (Radius=8)
Distance-H	Input File	Input File^5*	Calculate the Distance & RED of a list from target(s) HSP + Radius

If any CLI user requires specific extra functionalities then provided it can be created using the current HSPiP subroutines we are happy to add the functionality so that it is available to all CLI users. The current CLI has been expanded from its original form via this process. The condition is that there can be no breaking changes of any of the current CLI functions as this would cause problems for other users.

CLI mode is enabled via a special license file. To purchase a CLI license, contact Steven Abbott to negotiate a reasonable fee depending on the scale of use within your organisation.