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v3

latestOpenAPI 3.1.02026-07-3137169523.4 KB
Molecules Summary

Get MoleculeSummaryDoc documents

get/molecules/summary/

Query parameters

molecule_idsstring nullable

Comma-separated list of molecule_ids to query on

Comma-separated list of molecule_ids to query on

formulastring nullable

Query by alphabetical formula. A comma delimited string list of alphabetical formulas can also be provided.

Query by alphabetical formula. A comma delimited string list of alphabetical formulas can also be provided.

chemsysstring nullable

A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries

A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries

elementsstring nullable

Query by elements in the material composition as a comma-separated list

Query by elements in the material composition as a comma-separated list

exclude_elementsstring nullable

Query by excluded elements in the material composition as a comma-separated list

Query by excluded elements in the material composition as a comma-separated list

has_propsstring nullable

Comma-delimited list of possible properties given by HasPropsEnum to search for.

Comma-delimited list of possible properties given by HasPropsEnum to search for.

chargeinteger nullable

Query by molecular charge

Query by molecular charge

spin_multiplicityinteger nullable

Query by molecular spin multiplicity.

Query by molecular spin multiplicity.

inchistring nullable

International chemical identifier (InChI) string for this molecule

International chemical identifier (InChI) string for this molecule

inchi_keystring nullable

Hash of the InChI, also known as the InChI-key

Hash of the InChI, also known as the InChI-key

species_hashstring nullable

Graph hash augmented with node species

Graph hash augmented with node species

coord_hashstring nullable

Graph hash augmented with node XYZ coordinates

Graph hash augmented with node XYZ coordinates

_pageinteger

Page number to request (takes precedent over _limit and _skip).

Page number to request (takes precedent over _limit and _skip).

_per_pageinteger

Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000.

Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000.

_skipinteger

Number of entries to skip in the search.

Number of entries to skip in the search.

_limitinteger

Max number of entries to return in a single query. Limited to 1000.

Max number of entries to return in a single query. Limited to 1000.

nelements_maxinteger nullable

Query for maximum value of nelements

Query for maximum value of nelements

nelements_mininteger nullable

Query for minimum value of nelements

Query for minimum value of nelements

nelementsinteger nullable

Query for nelements being equal to an exact value

Query for nelements being equal to an exact value

nelements_not_eqinteger nullable

Query for nelements being not equal to an exact value

Query for nelements being not equal to an exact value

nelements_eq_anystring

Query for nelements being any of these values. Provide a comma separated list.

Query for nelements being any of these values. Provide a comma separated list.

nelements_neq_anystring

Query for nelements being not any of these values. Provide a comma separated list.

Query for nelements being not any of these values. Provide a comma separated list.

_sort_fieldsstring nullable

Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order.

Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order.

_fieldsstring

Fields to project from MoleculeSummaryDoc as a list of comma separated strings. Fields include: charge spin_multiplicity natoms elements nelements nelectrons composition composition_reduced formula_alphabetical formula_pretty formula_anonymous chemsys symmetry species_hash coord_hash property_name property_id molecule_id deprecated deprecation_reasons level_of_theory solvent lot_solvent last_updated origins warnings molecules molecule_levels_of_theory inchi inchi_key task_ids similar_molecules constituent_molecules unique_calc_types unique_task_types unique_levels_of_theory unique_solvents unique_lot_solvents thermo vibration orbitals partial_charges partial_spins bonding multipole_moments redox metal_binding has_props

Fields to project from MoleculeSummaryDoc as a list of comma separated strings. Fields include: charge spin_multiplicity natoms elements nelements nelectrons composition composition_reduced formula_alphabetical formula_pretty formula_anonymous chemsys symmetry species_hash coord_hash property_name property_id molecule_id deprecated deprecation_reasons level_of_theory solvent lot_solvent last_updated origins warnings molecules molecule_levels_of_theory inchi inchi_key task_ids similar_molecules constituent_molecules unique_calc_types unique_task_types unique_levels_of_theory unique_solvents unique_lot_solvents thermo vibration orbitals partial_charges partial_spins bonding multipole_moments redox metal_binding has_props

_all_fieldsboolean

Include all fields.

Include all fields.

Response

Search for a MoleculeSummaryDoc

Example response

{
  "data": [
    {
      "molecule_id": "1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1",
      "origins": [
        {
          "task_id": "mp-3534"
        }
      ],
      "task_ids": [
        "mp-3534"
      ],
      "similar_molecules": [
        "1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1"
      ],
      "constituent_molecules": [
        "1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1"
      ]
    }
  ]
}