QC Ware · Example Payload
Qc Ware Conformer Search Request
CompanyQuantum ComputingComputational ChemistryQuantum ChemistryDrug DiscoveryMaterials ScienceScientific ComputingGPU ComputingLife SciencesSimulation
Qc Ware Conformer Search Request is an example object payload from QC Ware, with 5 top-level fields. It illustrates the shape of data this provider's APIs accept or return.
Top-level fields
nameversionkindparametersresources
Example Payload
{
"name": "nemorexant_api_cs",
"version": "v1",
"kind": "ConformerSearch",
"parameters": {
"molecule": {
"filetype": "smi",
"base64data": "Q0MxPUMoQz1DQzI9QzFOPUMoTjIpQzMoQ0NDTjNDKD1PKUM0PUMoQz1DQyg9QzQpT0MpTjVOPUNDPU41KUMpQ2w="
},
"params": {
"charge": 0,
"multiplicity": 1,
"confgen_max_n_conformers": 1000,
"confgen_rmsd_threshold": 0.3
},
"filters": [
{
"params": {
"rmsd_threshold": 0.3,
"forcefield_type": "MMFF",
"energy_threshold": 15,
"max_n_conformers": 150,
"do_geometry_optimization": true,
"coulomb_distance_threshold": 0.005
},
"filtertype": "ForceField"
},
{
"params": {
"method": "ANI-2x",
"energy_threshold": 10,
"max_n_conformers": 25,
"distance_threshold": 0.005,
"do_geometry_optimization": true
},
"filtertype": "ANI"
},
{
"hf": {
"params": {
"g_convergence": 0.000001
}
},
"params": {
"maxiter": 15,
"g_convergence": 0.001,
"energy_threshold": 5,
"distance_threshold": 0.005,
"do_geometry_optimization": true
},
"system": {
"params": {
"basisname": "def2-svp",
"methodname": "b3lyp-d3",
"pcm_epsilon": 80.4,
"xc_grid_scheme": "SG1",
"jkfit_basisname": "def2-universal-jkfit",
"pcm_spherical_npoint": 110
}
},
"filtertype": "DFT",
"jk_builder": {
"type": "core_dfjk",
"params": {}
}
},
{
"hf": {
"params": {
"g_convergence": 0.000001
}
},
"params": {
"energy_threshold": 4,
"distance_threshold": 0.005,
"do_geometry_optimization": false
},
"system": {
"params": {
"basisname": "def2-tzvp",
"methodname": "wb97m-v",
"pcm_epsilon": 80.4,
"xc_grid_scheme": "SG1",
"jkfit_basisname": "def2-universal-jkfit",
"pcm_spherical_npoint": 110
}
},
"filtertype": "DFT",
"jk_builder": {
"type": "core_dfjk",
"params": {}
}
}
]
},
"resources": {"gpu_type": "a100"}
}
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