schrodinger.application.jaguar.esol_validation module

Esol keywords input validation

schrodinger.application.jaguar.esol_validation.is_qrnn_cpcmx(geopt_func: str, geopt_solv: str, spe_func: str, spe_solv: str) → bool

Function to recognize when the input corresponds to the special case of a QRNN gas GEOPT + QRNN/CPCMX SPE calculation.

Parameters

  • geopt_func – GEOPT stage functional

  • geopt_solv – GEOPT stage solvation

  • spe_func – SPE stage functional

  • spe_solv – SPE stage solvation

schrodinger.application.jaguar.esol_validation.validate_stage_user_keys(inp)

Validation of the &JaguarKeywords_StageName sections, both the StageNames themselves and the Jaguar &gen section keywords. We disallow modification of keywords set by E-Sol options in esol_keywords.py

Parameters

inp – EsolInput instance

Raises

JaguarRuntimeError – If StageName is incorrect for E-Sol or if &gen section keywords are either invalid or already set by E-Sol options.

schrodinger.application.jaguar.esol_validation.validate_options(inp)

Further validation of any EsolInput keywords that need it past conforming to voluptuous Schema.

Current checks: 1. Checks that geopt/sp functional/basis are valid Jaguar options 2. SPE stage cannot use QRNN since we need gas AND solvation energies for calc of hydration energy, and QRNN only outputs one energy. Exception: QRNN gas geopt + QRNN/CPCMX protocol, JAGUAR-12101 3. Check that structures provided in input are covered by requested basis set 4. Check that QRNN is available for conf filter if requested 5. Check that at least one input Structure will run if QRNN will be used for geopts. 6. Remove duplicates, if any, from conf_search_phases

Parameters

inp – EsolInput instance

Raises

JaguarRuntimeError – If the chosen basis set/functional/solvation methods are invalid or incompatible with each other. If QRNN is requested without an available QRNN license.

schrodinger.application.jaguar.esol_validation.validate_conf_pkas(sts: List[schrodinger.structure._structure.Structure])

Check that if multiple structures within a conformer set have the ESOL_REF_PKAS property that they are all the same value

Parameters

sts – Input Structures

Raises

JaguarRuntimeError – If multiple, different pkas are found in a conformer set.

schrodinger.application.jaguar.esol_validation.validate_structures(inp)

Validate the structures in the file containing input molecules

Parameters

inp – EsolInput instance

Raises

JaguarRuntimeError – If input molecules do not have unique s_m_title properties while conf_sets_provided=False