cep_pred.txt

Super species for cep_pred.calculation: [
	"_id",
	"calculation_type_list",
	"child_calculation_list",
	"coord_list",
	"descriptor_list",
	"excited_states",
	"file_list",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.generation",
	"meta_data.host",
	"meta_data.inchi",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.program",
	"meta_data.project_name",
	"meta_data.smiles",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_status",
	"meta_data.status.current_work_order",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.wcg_batch",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.sa_score",
	"meta_data.user_defined_dict.zip_file",
	"meta_data.user_defined_list",
	"meta_data.version",
	"meta_data.wall_clock_time",
	"meta_data.worker_name",
	"molecule",
	"normal_mode_list",
	"orbital_energy_list",
	"parent_calculation_list",
	"properties.distance_matrix",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.rmsd_w_parent_list",
	"properties.sa_score",
	"properties.short_circuit_current_density",
	"properties.sites",
	"properties.total_energy",
	"properties.total_nuclear_energy",
	"properties.unrestricted_gap_list",
	"properties.unrestricted_homo_list",
	"properties.unrestricted_lumo_list",
	"properties.unrestricted_occupied_orbital_number",
	"theory.annotation_list",
	"theory.solvent_model.{}",
	"theory.theory_description",
	"theory.theory_level",
	"user_defined_property_dict.{}",
	"user_defined_property_list",
	"velocity_list"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.user_defined_dict.duplicate_conformer",
	"properties.multipoles"
]

A single species (fields missing):[
	"meta_data.host",
	"meta_data.program",
	"meta_data.status.wcg_batch",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.zip_file",
	"meta_data.version",
	"meta_data.wall_clock_time",
	"meta_data.worker_name",
	"properties.sa_score",
	"properties.total_energy",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"meta_data.host",
	"meta_data.program",
	"meta_data.status.wcg_batch",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"meta_data.version",
	"meta_data.wall_clock_time",
	"meta_data.worker_name",
	"properties.sa_score",
	"properties.total_energy",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.short_circuit_current_density",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.sa_score",
	"meta_data.user_defined_dict.zip_file",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.sa_score",
	"properties.short_circuit_current_density",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.status.current_status",
	"meta_data.status.current_work_order",
	"meta_data.status.wcg_batch",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.short_circuit_current_density",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.status.current_status",
	"meta_data.status.current_work_order",
	"meta_data.status.wcg_batch",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.sa_score",
	"meta_data.user_defined_dict.zip_file",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.sa_score",
	"properties.short_circuit_current_density",
	"properties.total_nuclear_energy"
]

A single species (fields missing):[
	"descriptor_list",
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.status.wu_analysed",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"properties.distance_matrix",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.short_circuit_current_density",
	"properties.sites",
	"properties.total_nuclear_energy",
	"properties.unrestricted_gap_list",
	"properties.unrestricted_homo_list",
	"properties.unrestricted_lumo_list",
	"properties.unrestricted_occupied_orbital_number"
]

A single species (fields missing):[
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"properties.distance_matrix",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.rmsd_w_parent_list",
	"properties.sa_score",
	"properties.short_circuit_current_density",
	"properties.sites",
	"properties.total_energy",
	"properties.total_nuclear_energy",
	"properties.unrestricted_gap_list",
	"properties.unrestricted_homo_list",
	"properties.unrestricted_lumo_list",
	"properties.unrestricted_occupied_orbital_number"
]

A single species (fields missing):[
	"descriptor_list",
	"meta_data.inchi",
	"meta_data.smiles",
	"meta_data.status.current_status",
	"meta_data.status.current_work_order",
	"meta_data.status.wcg_batch",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.user_defined_dict.clc_file",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.zip_file",
	"properties.distance_matrix",
	"properties.gap",
	"properties.homo",
	"properties.lumo",
	"properties.multipoles",
	"properties.open_circuit_voltage",
	"properties.power_conversion_efficiency",
	"properties.short_circuit_current_density",
	"properties.sites",
	"properties.total_nuclear_energy",
	"properties.unrestricted_gap_list",
	"properties.unrestricted_homo_list",
	"properties.unrestricted_lumo_list",
	"properties.unrestricted_occupied_orbital_number"
]


-----Fields present in every species:-----[
	"_id",
	"calculation_type_list",
	"child_calculation_list",
	"coord_list",
	"excited_states",
	"file_list",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.generation",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.work_history_list",
	"meta_data.tag_list",
	"meta_data.user_defined_list",
	"molecule",
	"normal_mode_list",
	"orbital_energy_list",
	"parent_calculation_list",
	"theory.annotation_list",
	"theory.solvent_model.{}",
	"theory.theory_description",
	"theory.theory_level",
	"user_defined_property_dict.{}",
	"user_defined_property_list",
	"velocity_list"
]

--------------------------------------------------------------------------------------------


Super species for cep_pred.file_audit_trail: [
	"_id",
	"document_creation_date",
	"document_update_date",
	"file_name",
	"file_status",
	"user_defined_dict.base_directory",
	"user_defined_dict.cep_file_list",
	"user_defined_dict.error_directory",
	"user_defined_dict.full_file_list",
	"user_defined_dict.staging_directory",
	"user_defined_dict.suspend_directory",
	"user_defined_dict.target_directory",
	"user_defined_dict.target_file_list",
	"user_defined_dict.target_geom_list",
	"user_defined_dict.temp_directory",
	"user_defined_dict.working_directory",
	"user_defined_list"
]

A single species (fields missing):[
	"user_defined_dict.error_directory",
	"user_defined_dict.staging_directory",
	"user_defined_dict.suspend_directory"
]

A single species (fields missing):[
	"user_defined_dict.cep_file_list",
	"user_defined_dict.full_file_list",
	"user_defined_dict.target_file_list",
	"user_defined_dict.target_geom_list"
]

A single species (fields missing):[
	"user_defined_dict.cep_file_list",
	"user_defined_dict.error_directory",
	"user_defined_dict.full_file_list",
	"user_defined_dict.staging_directory",
	"user_defined_dict.suspend_directory",
	"user_defined_dict.target_file_list",
	"user_defined_dict.target_geom_list"
]

A single species (fields missing):[
	"user_defined_dict.base_directory",
	"user_defined_dict.cep_file_list",
	"user_defined_dict.error_directory",
	"user_defined_dict.full_file_list",
	"user_defined_dict.staging_directory",
	"user_defined_dict.suspend_directory",
	"user_defined_dict.target_directory",
	"user_defined_dict.target_file_list",
	"user_defined_dict.target_geom_list",
	"user_defined_dict.temp_directory",
	"user_defined_dict.working_directory"
]


-----Fields present in every species:-----[
	"_id",
	"document_creation_date",
	"document_update_date",
	"file_name",
	"file_status",
	"user_defined_list"
]

--------------------------------------------------------------------------------------------


Super species for cep_pred.molecular_linkage: [
	"_id",
	"calculation_list",
	"child_molecule_list",
	"child_reactive_mol_list",
	"in_reactive_mol_list",
	"info.reaction_method",
	"info.reaction_smarts",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.{}",
	"meta_data.user_defined_list",
	"out_mol_list",
	"parent_molecule_list",
	"parent_reactive_mol_list"
]

A single species (fields missing):[
	"in_reactive_mol_list",
	"out_mol_list"
]

A single species (fields missing):[
	"child_molecule_list",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"parent_reactive_mol_list"
]

A single species (fields missing):[
	"in_reactive_mol_list",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"out_mol_list"
]

A single species (fields missing):[
	"child_molecule_list",
	"in_reactive_mol_list",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"out_mol_list",
	"parent_reactive_mol_list"
]


-----Fields present in every species:-----[
	"_id",
	"calculation_list",
	"child_reactive_mol_list",
	"info.reaction_method",
	"info.reaction_smarts",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.{}",
	"meta_data.user_defined_list",
	"parent_molecule_list"
]

--------------------------------------------------------------------------------------------


Super species for cep_pred.molecule: [
	"_id",
	"calculation_list",
	"child_list",
	"descriptor_list",
	"diagram_list",
	"electron_count",
	"file_list",
	"mass",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.generation",
	"meta_data.inchi",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.nelec",
	"meta_data.project_name",
	"meta_data.smiles",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_status",
	"meta_data.status.current_work_order",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"meta_data.user_defined_dict.duplicate_conformer",
	"meta_data.user_defined_dict.sa_score",
	"meta_data.user_defined_list",
	"molecular_charge",
	"nickname_list",
	"parent_list",
	"reactive_mol_list",
	"stoichiometry"
]

A single species (fields missing):[
	"meta_data.nelec",
	"meta_data.status.current_work_order",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"meta_data.user_defined_dict.duplicate_conformer"
]

A single species (fields missing):[
	"child_list",
	"meta_data.nelec",
	"meta_data.status.current_work_order",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"meta_data.user_defined_dict.duplicate_conformer"
]

A single species (fields missing):[
	"child_list",
	"meta_data.nelec",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"molecular_charge"
]

A single species (fields missing):[
	"child_list",
	"meta_data.nelec",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"meta_data.user_defined_dict.duplicate_conformer"
]

A single species (fields missing):[
	"child_list",
	"meta_data.nelec",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"meta_data.user_defined_dict.SYLVIA_SCORE",
	"meta_data.user_defined_dict.duplicate_conformer",
	"molecular_charge"
]

A single species (fields missing):[
	"child_list",
	"mass",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.user_defined_dict.duplicate_conformer",
	"molecular_charge",
	"stoichiometry"
]

A single species (fields missing):[
	"child_list",
	"electron_count",
	"mass",
	"meta_data.nelec",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.user_defined_dict.duplicate_conformer",
	"molecular_charge",
	"stoichiometry"
]


-----Fields present in every species:-----[
	"_id",
	"calculation_list",
	"descriptor_list",
	"diagram_list",
	"file_list",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.generation",
	"meta_data.inchi",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.smiles",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_status",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.work_history_list",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.sa_score",
	"meta_data.user_defined_list",
	"nickname_list",
	"parent_list",
	"reactive_mol_list"
]

--------------------------------------------------------------------------------------------


Super species for cep_pred.reactive_molecule: [
	"_id",
	"child_list",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.generation",
	"meta_data.inchi",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.smiles",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_status",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.tag_list",
	"meta_data.user_defined_dict.{}",
	"meta_data.user_defined_list",
	"molecule",
	"parent_list",
	"reference",
	"source"
]

A single species (fields missing):[
	"source"
]

A single species (fields missing):[
	"child_list",
	"source"
]

A single species (fields missing):[
	"child_list",
	"meta_data.status.released",
	"meta_data.status.transferred",
	"molecule",
	"source"
]

A single species (fields missing):[
	"child_list",
	"meta_data.annotation_list",
	"meta_data.atom_list",
	"meta_data.contact_email",
	"meta_data.contact_name",
	"meta_data.data_type",
	"meta_data.generation",
	"meta_data.status.approved",
	"meta_data.status.characterized",
	"meta_data.status.current_status",
	"meta_data.status.current_work_priority",
	"meta_data.status.device_made",
	"meta_data.status.released",
	"meta_data.status.status_list",
	"meta_data.status.suggested",
	"meta_data.status.synthesized",
	"meta_data.status.transferred",
	"meta_data.status.work_history_list",
	"meta_data.status.wu_analysed",
	"meta_data.status.wu_created",
	"meta_data.user_defined_dict.{}",
	"meta_data.user_defined_list",
	"molecule"
]


-----Fields present in every species:-----[
	"_id",
	"meta_data.document_creation_date",
	"meta_data.document_update_date",
	"meta_data.inchi",
	"meta_data.inchi_key",
	"meta_data.key",
	"meta_data.project_name",
	"meta_data.smiles",
	"meta_data.tag_list",
	"parent_list",
	"reference"
]

--------------------------------------------------------------------------------------------


Super species for cep_pred.tt: [
	"_id",
	"tt"
]

A single species (fields missing):
	(no fields missing) -- the super species actually exists!


-----Fields present in every species:-----[
	"_id",
	"tt"
]

--------------------------------------------------------------------------------------------