Commit 4f763df5 authored by Hervé  MENAGER's avatar Hervé MENAGER
Browse files

restructure and improve tests

parent 61a02845
Pipeline #28658 passed with stages
in 13 minutes and 5 seconds
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 2380.002
activity_type: pIC50
activity_unit: 1e-9
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
diseases:
- ;toto;1;
- ;titi;sfddf;
- ;tata;3232;
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 4.9846073
activity_type: pIC50
activity_unit: 1e-6
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
diseases:
- ;toto;1;
- ;titi;sfddf;
- ;tata;3232;
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 639.39406
activity_type: pIC50
activity_unit: 1e-3
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
diseases:
- ;toto;1;
- ;titi;sfddf;
- ;tata;3232;
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 6.85
activity_type: pIC50
activity_unit: 1e-0
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
diseases:
- ;toto;1;
- ;titi;sfddf;
- ;tata;3232;
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 6.85
activity_type: pIC50
activity_unit: 1e-6
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
diseases:
- ;toto;1;
- ;titi;sfddf;
- ;tata;3232;
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 6.85
activity_type: pIC50
activity_unit: 1e-3
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '1'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF00400
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P61964
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: null
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: C
diseases: []
family_name: WD40 (PF00400)
id_source: '26958703'
in_silico: true
pdb_id: 3emh
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 3.59
activity_type: pKd
activity_unit: 1e-9
compound_name: '2'
modulation_type: I
is_primary: true
nb_active_compounds: 1
protein_bound_construct: F
protein_complex: '1'
test_modulation_type: B
test_name: biolayer interferometry assay
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: null
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q60795
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF01344
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q9Z2X8
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: ''
compound_name: '2'
molecule_smiles: c1cc2c(cc1)c(ccc2N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O
diseases:
- ;cancer;MONDO:0004992;
family_name: KEAP1 / NRF2
id_source: '24512214 '
in_vitro: true
pdb_id: 3wn7
source: PM
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 6.85
activity_type: pIC50
activity_unit: 1e-3
compound_name: 16d
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '1'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF00400
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P61964
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: null
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: officially 16d
compound_name: 16d
ligand_id: ABC
molecule_smiles: CN1CCN(CC1)C1=C(C=C(C=C1)C1=CC(=CC=C1)CN1CCOCC1)NC(=O)C1=CNC(C=C1C(F)(F)F)=O
- common_name: officially 14a
compound_name: 14a
is_macrocycle: false
molecule_iupac: N-(2-(4-Methylpiperazin-1-yl)-5-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
- common_name: stuck
compound_name: lili
is_macrocycle: false
molecule_smiles: C1CCC1
diseases: []
family_name: WD40 (PF00400)
id_source: '26958703'
in_silico: true
in_vitro: true
pdb_id: 3emh
source: PM
xray: true
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 0.25
activity_type: pIC50
activity_unit: 1e-6
compound_name: FC
modulation_type: S
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '1'
test_modulation_type: I
test_name: pull down
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF00244
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P31947
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: null
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P03372
complexChoice: stabilized
complexType: Stab_Hetero2merAB
compounds:
- common_name: fusicoccin
compound_name: FC
ligand_id: FSC
molecule_smiles: COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O
diseases:
- ;breast cancer;MONDO:0007254;
family_name: 14-3-3 / ER
id_source: '23676274'
in_cellulo: true
in_vitro: true
pdb_id: 4jc3
source: PM
xray: true
source: PM
id_source: '23808890'
in_vitro: true
xray: true
pdb_id: 4ihl
complexChoice: stabilized
complexType: Stab_Hetero2merAB
complex:
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF00244
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P63104
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: null
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: P04049
family_name: 14-3-3 / C-RAF
diseases:
- ;melanoma;(MONDO_0005105);
compounds:
- common_name: Cotylenin A
compound_name: Cotylenin A
molecule_smiles: COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)C3=C[C@@]3(C)CCC(C(C)C)=C23)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@@]3(C)[C@@H]1CO1
activity_tests:
- test_type: BIOCH
test_name: Fluorescence Polarization
protein_bound_construct: F
test_modulation_type: B
nb_active_compounds: 1
protein_complex: '1'
compound_activity_results:
- activity_mol: 20
activity_type: pKd
activity_unit: 1e-10
compound_name: Cotylenin A
modulation_type: S
\ No newline at end of file
activity_tests:
- cell_line_name: ''
compound_activity_results:
- activity_mol: 6.85
activity_type: pIC50
activity_unit: 1e-3
compound_name: toto
modulation_type: I
is_primary: true
nb_active_compounds: 2
protein_bound_construct: F
protein_complex: '2'
test_modulation_type: I
test_name: test
test_type: BIOCH
complex:
- cc_nb: 1
complex_type: Partner
domain_pfam_acc: PF05053
ppc_copy_nb: 1
ppp_copy_nb_per_p: ''
uniprot_id: O00255
- cc_nb: 1
complex_type: Bound
domain_pfam_acc: PF05965
ppc_copy_nb: 1
ppp_copy_nb_per_p: 1
uniprot_id: Q03164
complexChoice: inhibited
complexType: Inhib_Hetero2merAB
compounds:
- common_name: super
compound_name: toto
molecule_smiles: CCC
cytotox: true
cytotox_tests:
- cell_line_name: '1043SK '
compound_concentration: '2'
compound_cytotox_results:
- compound_name: toto
toxicity: 'True'
test_name: test
diseases:
- ''
- ;titi;sfddf;
- ;tutu;5456456;
- ;tutu;5456456;
- ''
family_name: Menin (PF05053)
id_source: '15072770'
in_silico: true
pdb_id: 3u85
pharmacokinetic: true
pharmacokinetic_tests:
- administration_mode: IV
cell_line_name: '1043SK '
compound_pk_results:
- auc: '1'
c_max: '5.2'
clearance: '1.2'
compound_name: toto
oral_bioavailability: '22'
t_demi: '5'
t_max: '5'
tolerated: 'True'
voldistribution: '5.5'
concentration: '1.2'
dose: '3.5'
dose_interval: '2'
organism: 1
test_name: test
source: PM
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......@@ -6,7 +6,7 @@ import re
from django.test import TestCase
from openbabel import vectorUnsignedInt, OBFingerprint
from .utils import FingerPrinter, mol2smi, smi2mol, smi2inchi, smi2inchikey, smi2sdf
from ippidb.utils import FingerPrinter, mol2smi, smi2mol, smi2inchi, smi2inchikey, smi2sdf
class MolSmiTestCase(TestCase):
......
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