/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/ |
H A D | update_pains.py | 138 PAINS = {} variable 143 PAINS[name] = smiles 147 PAINS_A.append((n, PAINS[n])) 148 del PAINS[n] 151 PAINS_B.append((n, PAINS[n])) 152 del PAINS[n] 155 PAINS_C.append((n, PAINS[n])) 156 del PAINS[n] 157 assert not PAINS
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H A D | FilterCatalog.h | 49 PAINS = PAINS_A | PAINS_B | PAINS_C, enumerator 55 ALL = PAINS | BRENK | NIH | ZINC
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H A D | README | 4 * PAINS - Pan assay interference patterns. These are separated into three 7 Interference Compounds (PAINS) from Screening Libraries and for Their 52 // Does a PAINS filter hit?
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H A D | Filters.cpp.in | 650 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for 653 // # Scope: PAINS filters (family A) 664 "Interference Compounds (PAINS) from Screening Libraries and for Their " 667 {"Scope", "PAINS filters (family A)"}}; 674 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for 677 // # Scope: PAINS filters (family B) 693 "Interference Compounds (PAINS) from Screening Libraries and for Their " 696 {"Scope", "PAINS filters (family B)"}, 704 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for 707 // # Scope: PAINS filters (family C) [all …]
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/dports/cad/alliance/alliance/src/pat/src/ |
H A D | pat_getusage.c | 101 ins_pnt = seq_pnt->PAINS; 104 ptuse->PAINS++;
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H A D | phl.h | 26 unsigned int PAINS ; /* # of inspected instances */ member
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H A D | pat_addpaseq.c | 63 ptseq->PAINS = NULL ;
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H A D | pat.h | 88 struct pains *PAINS ; /* inspected instances */ member
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H A D | pat_decl_y.y | 375 PAT_SEQPNT->PAINS = (struct pains *) reverse ((struct chain *)PAT_INSPNT);
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H A D | pat_debug.c | 145 pnt [pains_DFN].dat = paseq_pnt->PAINS ;
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/dports/cad/alliance/alliance/src/xpat/src/ |
H A D | XPT_pat.c | 166 while ( Sequence->PAINS != (pains_list *)0 ) 168 PaIns = Sequence->PAINS; 169 Sequence->PAINS = PaIns->NEXT;
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/dports/science/rdkit/rdkit-Release_2021_03_5/Contrib/NIBRSubstructureFilters/ |
H A D | README.md | 52 …New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Li… 54 3. Capuzzi, S. J.; Muratov, E. N.; Tropsha, A. Phantom PAINS: Problems with the Utility of Alerts f… 56 4. Baell, J. B.; Nissink, J. W. M. Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 201… 58 …. J.; Cummins, D. J.; Brunavs, M. Investigating the Behavior of Published PAINS Alerts Using a Pha…
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H A D | SubstructureFilter_HitTriaging_wPubChemExamples.csv | 51 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 113 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 114 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 120 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 129 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 202 …(=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",1,0,ANNOTATION,0,0,schorpp,"related to PAINS filter, identify p… 226 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 227 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 228 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… 373 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li… [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Data/Pains/ |
H A D | README.md | 2 Saubern, S., Guha, R. & Baell, J. B. KNIME Workflow to Assess PAINS
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/dports/cad/alliance/alliance/src/asimut/src/ |
H A D | vh_simulad.c | 694 tmp_pains->NEXT = pt_paseq->PAINS; 695 pt_paseq->PAINS = pt_pains;
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H A D | vh_lspec.c | 1228 pt_pains = pt_paseq->PAINS;
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H A D | vh_debug.c | 571 pnt [pains_DFN].dat = paseq_pnt->PAINS;
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/Wrap/ |
H A D | rough_test.py | 129 (FilterCatalogParams.FilterCatalogs.PAINS, 409 + 16 + 55)) 152 FilterCatalogParams.FilterCatalogs.PAINS]:
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H A D | FilterCatalog.cpp | 483 .value("PAINS", FilterCatalogParams::PAINS) in wrap()
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/dports/science/py-oddt/oddt-0.7/docs/ |
H A D | index.rst | 344 2. Filtering ligands using Lipinski RO5 and PAINS. Afterwards dock with Autodock Vina:
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/dports/science/py-oddt/oddt-0.7/oddt/filter/ |
H A D | pains.smarts | 1 # Smarts patterns converted from original PAINS paper by Rajarshi Guha [http://blog.rguha.net/?p=85…
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/dports/science/rdkit/rdkit-Release_2021_03_5/ |
H A D | ReleaseNotes.md | 3000 - PAINS filters update fails when old Python is installed 3567 - RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog 3573 - Update PAINS smarts to validated set. Always use mergeQueryHs when reading Smarts 3575 - Add a curated set of PAINS filters to the RDKit
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/dports/games/connectagram/connectagram-1.2.11/data/en/ |
H A D | words | 44746 PAINS
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/dports/games/connectagram/connectagram-1.2.11/data/fr/ |
H A D | words | 85014 PAINS
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