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Added test data for moleculardocking #1966

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Added test data for moleculardocking #1966

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2 changes: 2 additions & 0 deletions samplesheet/samplesheet_test.csv
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sample,receptor,ligand,center_x,center_y,center_z
cox2_aspirin,tests/data/receptors/cox2.pdb,tests/data/ligands/aspirin.smi,23.2,1.3,34.3
11 changes: 11 additions & 0 deletions samplesheet/samplesheet_test_full.csv
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sample,receptor,ligand,center_x,center_y,center_z,size_x,size_y,size_z
cox2_aspirin,tests/data/receptors/cox2.pdb,tests/data/ligands/aspirin.smi,23.2,1.3,34.3,25,25,25
cox2_ibuprofen,tests/data/receptors/cox2.pdb,tests/data/ligands/ibuprofen.smi,23.2,1.3,34.3,25,25,25
cox2_naproxen,tests/data/receptors/cox2.pdb,tests/data/ligands/naproxen.smi,23.2,1.3,34.3,25,25,25
cox2_diclofenac,tests/data/receptors/cox2.pdb,tests/data/ligands/diclofenac.smi,23.2,1.3,34.3,25,25,25
cox2_celecoxib,tests/data/receptors/cox2.pdb,tests/data/ligands/celecoxib.smi,23.2,1.3,34.3,25,25,25
cox2_indomethacin,tests/data/receptors/cox2.pdb,tests/data/ligands/indomethacin.smi,23.2,1.3,34.3,25,25,25
cox2_piroxicam,tests/data/receptors/cox2.pdb,tests/data/ligands/piroxicam.smi,23.2,1.3,34.3,25,25,25
cox2_ketoprofen,tests/data/receptors/cox2.pdb,tests/data/ligands/ketoprofen.smi,23.2,1.3,34.3,25,25,25
esr_acetaminophen,tests/data/receptors/esr.pdb,tests/data/ligands/acetaminophen.smi,31.1,45.3,89.2,25,25,25
hiv_caffeine,tests/data/receptors/hiv.pdb,tests/data/ligands/caffeine.smi,-9.2,15.9,27.9,25,25,25
2 changes: 2 additions & 0 deletions samplesheet/samplesheet_test_pdbid.csv
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sample,receptor,ligand,center_x,center_y,center_z
cox2_aspirin,5KIR,tests/data/ligands/aspirin.smi,23.2,1.3,34.3
2 changes: 2 additions & 0 deletions samplesheet/samplesheet_test_pdbid_auto.csv
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sample,receptor,ligand
cox2_aspirin,5KIR,tests/data/ligands/aspirin.smi
2 changes: 2 additions & 0 deletions samplesheet/samplesheet_test_pdbid_auto_rcx.csv
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sample,receptor,ligand,binding_ligand
cox2_aspirin,5KIR,tests/data/ligands/aspirin.smi,RCX
1 change: 1 addition & 0 deletions testdata/ligands/acetaminophen.smi
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CC(=O)NC1=CC=C(O)C=C1 acetaminophen
1 change: 1 addition & 0 deletions testdata/ligands/aspirin.smi
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CC(=O)OC1=CC=CC=C1C(=O)O aspirin
1 change: 1 addition & 0 deletions testdata/ligands/caffeine.smi
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CN1C=NC2=C1C(=O)N(C(=O)N2C)C caffeine
1 change: 1 addition & 0 deletions testdata/ligands/celecoxib.smi
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CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F celecoxib
1 change: 1 addition & 0 deletions testdata/ligands/diclofenac.smi
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OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl diclofenac
1 change: 1 addition & 0 deletions testdata/ligands/ibuprofen.smi
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CC(C)CC1=CC=C(C=C1)C(C)C(=O)O ibuprofen
1 change: 1 addition & 0 deletions testdata/ligands/indomethacin.smi
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COC1=CC2=C(C=C1)C(=C(N2C(=O)C1=CC=C(Cl)C=C1)CC(=O)O)C indomethacin
1 change: 1 addition & 0 deletions testdata/ligands/ketoprofen.smi
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CC(C(=O)O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 ketoprofen
1 change: 1 addition & 0 deletions testdata/ligands/naproxen.smi
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COC1=CC2=CC(=CC=C2C=C1)C(C)C(=O)O naproxen
1 change: 1 addition & 0 deletions testdata/ligands/piroxicam.smi
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CN1C(=C(O)C2=CC=CC=C2S1(=O)=O)C(=O)NC1=CC=CC=N1 piroxicam
28,314 changes: 28,314 additions & 0 deletions testdata/receptors/cox2.pdb
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12,421 changes: 12,421 additions & 0 deletions testdata/receptors/esr.pdb
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2,351 changes: 2,351 additions & 0 deletions testdata/receptors/hiv.pdb
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