def test_sifts_module():
failures = []
ddG_pdb_ids = ['107L','108L','109L','110L','111L','112L','113L','114L','115L','118L','119L','120L','122L','123L','125L','126L','127L','128L','129L','130L','131L','137L','149L','150L','151L','160L','161L','162L','163L','164L','165L','168L','169L','171L','172L','173L','190L','191L','192L','195L','196L','1A23','1A2I','1A2P','1A3Y','1A43','1A4Y','1A53','1A5E','1A70','1A7A','1A7H','1A7V','1AAL','1AAR','1AAZ','1ABE','1ACB','1ADO','1ADW','1AG2','1AG4','1AG6','1AIE','1AIN','1AJ3','1AJQ','1AKK','1AKM','1AM7','1AMQ','1ANF','1ANK','1ANT','1AO6','1AON','1AOZ','1APC','1APL','1APS','1AQH','1AR1','1ARR','1ATJ','1ATN','1AU1','1AUT','1AV1','1AVR','1AX1','1AXB','1AYE','1AYF','1AZP','1B0O','1B26','1B5M','1B8J','1BAH','1BAN','1BAO','1BCX','1BD8','1BET','1BF4','1BFM','1BGD','1BGL','1BJP','1BKE','1BKS','1BLC','1BMC','1BNI','1BNL','1BNS','1BNZ','1BOY','1BP2','1BPI','1BPL','1BPR','1BPT','1BRF','1BRG','1BRH','1BRI','1BRJ','1BRK','1BSA','1BSB','1BSC','1BSD','1BSE','1BSR','1BTA','1BTI','1BTM','1BUJ','1BVC','1BVU','1BZO','1C0L','1C17','1C2R','1C52','1C53','1C5G','1C6P','1C9O','1CAH','1CBW','1CDC','1CEA','1CEY','1CHK','1CHO','1CHP','1CLW','1CM7','1CMB','1CMS','1COA','1COK','1COL','1CPM','1CSP','1CTS','1CUN','1CUS','1CVW','1CX1','1CX8','1CYC','1CYO','1D0X','1D1G','1DAQ','1DDN','1DE3','1DEC','1DEQ','1DFO','1DFX','1DHN','1DIL','1DIV','1DJU','1DKG','1DKT','1DLC','1DM0','1DO9','1DPM','1DTD','1DTO','1DVC','1DVF','1DVV','1DXX','1DYA','1DYB','1DYC','1DYD','1DYE','1DYF','1DYG','1DYJ','1E21','1E6K','1E6L','1E6M','1E6N','1EDH','1EFC','1EG1','1EHK','1EKG','1EL1','1ELV','1EMV','1EQ1','1ERU','1ESF','1ETE','1EVQ','1EW4','1EXG','1EZA','1F88','1FAJ','1FAN','1FC1','1FEP','1FGA','1FKB','1FKJ','1FLV','1FMK','1FMM','1FNF','1FR2','1FRD','1FTG','1FTT','1FXA','1G6N','1G6V','1G6W','1GA0','1GAD','1GAL','1GAY','1GAZ','1GB0','1GB2','1GB3','1GB7','1GBX','1GD1','1GF8','1GF9','1GFA','1GFE','1GFG','1GFH','1GFJ','1GFK','1GFL','1GFR','1GFT','1GFU','1GFV','1GKG','1GLH','1GLM','1GOB','1GPC','1GQ2','1GRL','1GRX','1GSD','1GTM','1GTX','1GUY','1GXE','1H09','1H0C','1H2I','1H7M','1H8V','1HA4','1HCD','1HEM','1HEN','1HEO','1HEP','1HEQ','1HER','1HEV','1HFY','1HFZ','1HGH','1HGU','1HIB','1HIC','1HIO','1HIX','1HK0','1HME','1HML','1HNG','1HNL','1HOR','1HQK','1HTI','1HUE','1HXN','1HYN','1HYW','1HZ6','1I4N','1I5T','1IAR','1IC2','1IDS','1IFB','1IFC','1IGS','1IGV','1IHB','1IMQ','1INQ','1INU','1IO2','1IOB','1IOF','1IOJ','1IR3','1IRL','1IRO','1ISK','1IX0','1J0X','1J4S','1J7N','1JAE','1JBK','1JHN','1JIW','1JJI','1JKB','1JNK','1JTD','1JTG','1JTK','1K23','1K3B','1K40','1K9Q','1KA6','1KBP','1KDN','1KDU','1KDX','1KEV','1KFD','1KFW','1KJ1','1KKJ','1KTQ','1KUM','1KVA','1KVB','1KVC','1L00','1L02','1L03','1L04','1L05','1L06','1L07','1L08','1L09','1L10','1L11','1L12','1L13','1L14','1L15','1L16','1L17','1L18','1L19','1L20','1L21','1L22','1L23','1L24','1L33','1L34','1L36','1L37','1L38','1L40','1L41','1L42','1L43','1L44','1L45','1L46','1L47','1L48','1L49','1L50','1L51','1L52','1L53','1L54','1L55','1L56','1L57','1L59','1L60','1L61','1L62','1L63','1L65','1L66','1L67','1L68','1L69','1L70','1L71','1L72','1L73','1L74','1L75','1L76','1L77','1L85','1L86','1L87','1L88','1L89','1L90','1L91','1L92','1L93','1L94','1L95','1L96','1L97','1L98','1L99','1LAV','1LAW','1LBI','1LFO','1LHH','1LHI','1LHJ','1LHK','1LHL','1LHM','1LHP','1LLI','1LMB','1LOZ','1LPS','1LRA','1LRE','1LRP','1LS4','1LSN','1LUC','1LVE','1LYE','1LYF','1LYG','1LYH','1LYI','1LYJ','1LZ1','1M7T','1MAX','1MBD','1MBG','1MCP','1MGR','1MJC','1MLD','1MSI','1MUL','1MX2','1MX4','1MX6','1MYK','1MYL','1N02','1N0J','1NAG','1NM1','1NZI','1OA2','1OA3','1OCC','1OH0','1OIA','1OKI','1OLR','1OMU','1ONC','1OPD','1ORC','1OSA','1OSI','1OTR','1OUA','1OUB','1OUC','1OUD','1OUE','1OUF','1OUG','1OUH','1OUI','1OUJ','1OVA','1P2M','1P2N','1P2O','1P2P','1P2Q','1P3J','1PAH','1PBA','1PCA','1PDO','1PGA','1PHP','1PII','1PIN','1PK2','1PMC','1POH','1PPI','1PPN','1PPP','1PQN','1PRE','1PRR','1Q5Y','1QEZ','1QGV','1QHE','1QJP','1QK1','1QLP','1QLX','1QM4','1QND','1QQR','1QQV','1QT6','1QT7','1QU0','1QU7','1QUW','1R2R','1RBN','1RBP','1RBR','1RBT','1RBU','1RBV','1RCB','1RDA','1RDB','1RDC','1REX','1RGC','1RGG','1RH1','1RHD','1RHG','1RIL','1RIS','1RN1','1ROP','1RRO','1RTB','1RTP','1RX4','1S0W','1SAK','1SAP','1SCE','1SEE','1SFP','1SHF','1SHG','1SHK','1SMD','1SPD','1SPH','1SSO','1STF','1STN','1SUP','1SYC','1SYD','1SYE','1SYG','1T3A','1T7C','1T8L','1T8M','1T8N','1T8O','1TBR','1TCA','1TCY','1TEN','1TFE','1TGN','1THQ','1TI5','1TIN','1TIT','1TLA','1TML','1TMY','1TOF','1TPE','1TPK','1TTG','1TUP','1TUR','1U5P','1UBQ','1UCU','1UOX','1URK','1UW3','1UWO','1UZC','1V6S','1VAR','1VFB','1VIE','1VQA','1VQB','1VQC','1VQD','1VQE','1VQF','1VQG','1VQH','1VQI','1VQJ','1W3D','1W4E','1W4H','1W99','1WIT','1WLG','1WPW','1WQ5','1WQM','1WQN','1WQO','1WQP','1WQQ','1WQR','1WRP','1WSY','1XAS','1XY1','1Y4Y','1Y51','1YAL','1YAM','1YAN','1YAO','1YAP','1YAQ','1YCC','1YEA','1YGV','1YHB','1YMB','1YNR','1YPA','1YPB','1YPC','1YPI','1Z1I','1ZNJ','200L','206L','216L','217L','219L','221L','224L','227L','230L','232L','233L','235L','236L','237L','238L','239L','240L','241L','242L','243L','244L','246L','247L','253L','254L','255L','2A01','2A36','2ABD','2AC0','2ACE','2ACY','2ADA','2AFG','2AIT','2AKY','2ASI','2ATC','2B4Z','2BBM','2BQA','2BQB','2BQC','2BQD','2BQE','2BQF','2BQG','2BQH','2BQI','2BQJ','2BQK','2BQM','2BQN','2BQO','2BRD','2CBR','2CHF','2CI2','2CPP','2CRK','2CRO','2DQJ','2DRI','2EQL','2FAL','2FHA','2FX5','2G3P','2GA5','2GSR','2GZI','2HEA','2HEB','2HEC','2HED','2HEE','2HEF','2HIP','2HMB','2HPR','2IFB','2IMM','2L3Y','2L78','2LZM','2MBP','2MLT','2NUL','2OCJ','2PDD','2PEC','2PEL','2PRD','2Q98','2RBI','2RN2','2RN4','2SNM','2SOD','2TMA','2TRT','2TRX','2TS1','2WSY','2ZAJ','2ZTA','3BCI','3BCK','3BD2','3BLS','3CHY','3D2A','3ECA','3FIS','3HHR','3MBP','3PGK','3PRO','3PSG','3SSI','3TIM','3VUB','451C','487D','4BLM','4CPA','4GCR','4LYZ','4SGB','4TLN','4TMS','5AZU','5CPV','5CRO','5MDH','5PEP','6TAA','7AHL','7PTI','8PTI','8TIM','9INS','9PCY',]
for no_xml_case in ['1GTX', '1SEE', '1UOX', '1WSY', '1YGV', '2MBP']:
ddG_pdb_ids.remove(no_xml_case)
for bad_sifts_mapping_case in ['1N02', '487D']:
ddG_pdb_ids.remove(bad_sifts_mapping_case)
for no_pdb_uniprot_mapping_case in ['2IMM']:
ddG_pdb_ids.remove(no_pdb_uniprot_mapping_case)
ddG_pdb_ids = ['1GTX', '1SEE', '1UOX', '1WSY', '1YGV', '2MBP']
ddG_pdb_ids = ['1N02', '487D'] + ['2IMM']
count = 1
num_cases = len(ddG_pdb_ids)
for pdb_id in ddG_pdb_ids:
try:
print('Case %d/%d: %s' % (count, num_cases, pdb_id))
sifts_map = SIFTS.retrieve(pdb_id, cache_dir = cache_dir, acceptable_sequence_percentage_match = 80.0)
except MissingSIFTSRecord:
colortext.warning('No SIFTS XML exists for %s.' % pdb_id)
except BadSIFTSMapping:
colortext.warning('The SIFTS mapping for %s was considered a bad mapping at the time of writing.' % pdb_id)
except NoSIFTSPDBUniParcMapping:
colortext.warning('The SIFTS file for %s does not map to UniParc sequences at the time of writing.' % pdb_id)
except Exception, e:
colortext.warning(str(e))
colortext.error(traceback.format_exc())
failures.append(pdb_id)
count += 1
colortext.error('Failed cases:')
fcc = 0
for f in failed_cases:
if fcc == 0:
colortext.warning(str(f))
else:
colortext.printf(str(f), color = 'cyan')
fcc = (fcc + 1) % 2
print("failed_cases", failed_cases)
test_ddg_pdb_ids()
sys.exit(0)
sifts_map = SIFTS.retrieve('1DEQ', cache_dir = cache_dir)
print(sifts_map.atom_to_uniparc_sequence_maps['D'])
print('--')
print(sifts_map.atom_to_seqres_sequence_maps['D'])
print('--')
print(sifts_map.seqres_to_uniparc_sequence_maps['D'])
sys.exit(0)
test_ddg_pdb_ids()
sys.exit(0)
def test_sifts_module():
failures = []
ddG_pdb_ids = ['107L','108L','109L','110L','111L','112L','113L','114L','115L','118L','119L','120L','122L','123L','125L','126L','127L','128L','129L','130L','131L','137L','149L','150L','151L','160L','161L','162L','163L','164L','165L','168L','169L','171L','172L','173L','190L','191L','192L','195L','196L','1A23','1A2I','1A2P','1A3Y','1A43','1A4Y','1A53','1A5E','1A70','1A7A','1A7H','1A7V','1AAL','1AAR','1AAZ','1ABE','1ACB','1ADO','1ADW','1AG2','1AG4','1AG6','1AIE','1AIN','1AJ3','1AJQ','1AKK','1AKM','1AM7','1AMQ','1ANF','1ANK','1ANT','1AO6','1AON','1AOZ','1APC','1APL','1APS','1AQH','1AR1','1ARR','1ATJ','1ATN','1AU1','1AUT','1AV1','1AVR','1AX1','1AXB','1AYE','1AYF','1AZP','1B0O','1B26','1B5M','1B8J','1BAH','1BAN','1BAO','1BCX','1BD8','1BET','1BF4','1BFM','1BGD','1BGL','1BJP','1BKE','1BKS','1BLC','1BMC','1BNI','1BNL','1BNS','1BNZ','1BOY','1BP2','1BPI','1BPL','1BPR','1BPT','1BRF','1BRG','1BRH','1BRI','1BRJ','1BRK','1BSA','1BSB','1BSC','1BSD','1BSE','1BSR','1BTA','1BTI','1BTM','1BUJ','1BVC','1BVU','1BZO','1C0L','1C17','1C2R','1C52','1C53','1C5G','1C6P','1C9O','1CAH','1CBW','1CDC','1CEA','1CEY','1CHK','1CHO','1CHP','1CLW','1CM7','1CMB','1CMS','1COA','1COK','1COL','1CPM','1CSP','1CTS','1CUN','1CUS','1CVW','1CX1','1CX8','1CYC','1CYO','1D0X','1D1G','1DAQ','1DDN','1DE3','1DEC','1DEQ','1DFO','1DFX','1DHN','1DIL','1DIV','1DJU','1DKG','1DKT','1DLC','1DM0','1DO9','1DPM','1DTD','1DTO','1DVC','1DVF','1DVV','1DXX','1DYA','1DYB','1DYC','1DYD','1DYE','1DYF','1DYG','1DYJ','1E21','1E6K','1E6L','1E6M','1E6N','1EDH','1EFC','1EG1','1EHK','1EKG','1EL1','1ELV','1EMV','1EQ1','1ERU','1ESF','1ETE','1EVQ','1EW4','1EXG','1EZA','1F88','1FAJ','1FAN','1FC1','1FEP','1FGA','1FKB','1FKJ','1FLV','1FMK','1FMM','1FNF','1FR2','1FRD','1FTG','1FTT','1FXA','1G6N','1G6V','1G6W','1GA0','1GAD','1GAL','1GAY','1GAZ','1GB0','1GB2','1GB3','1GB7','1GBX','1GD1','1GF8','1GF9','1GFA','1GFE','1GFG','1GFH','1GFJ','1GFK','1GFL','1GFR','1GFT','1GFU','1GFV','1GKG','1GLH','1GLM','1GOB','1GPC','1GQ2','1GRL','1GRX','1GSD','1GTM','1GTX','1GUY','1GXE','1H09','1H0C','1H2I','1H7M','1H8V','1HA4','1HCD','1HEM','1HEN','1HEO','1HEP','1HEQ','1HER','1HEV','1HFY','1HFZ','1HGH','1HGU','1HIB','1HIC','1HIO','1HIX','1HK0','1HME','1HML','1HNG','1HNL','1HOR','1HQK','1HTI','1HUE','1HXN','1HYN','1HYW','1HZ6','1I4N','1I5T','1IAR','1IC2','1IDS','1IFB','1IFC','1IGS','1IGV','1IHB','1IMQ','1INQ','1INU','1IO2','1IOB','1IOF','1IOJ','1IR3','1IRL','1IRO','1ISK','1IX0','1J0X','1J4S','1J7N','1JAE','1JBK','1JHN','1JIW','1JJI','1JKB','1JNK','1JTD','1JTG','1JTK','1K23','1K3B','1K40','1K9Q','1KA6','1KBP','1KDN','1KDU','1KDX','1KEV','1KFD','1KFW','1KJ1','1KKJ','1KTQ','1KUM','1KVA','1KVB','1KVC','1L00','1L02','1L03','1L04','1L05','1L06','1L07','1L08','1L09','1L10','1L11','1L12','1L13','1L14','1L15','1L16','1L17','1L18','1L19','1L20','1L21','1L22','1L23','1L24','1L33','1L34','1L36','1L37','1L38','1L40','1L41','1L42','1L43','1L44','1L45','1L46','1L47','1L48','1L49','1L50','1L51','1L52','1L53','1L54','1L55','1L56','1L57','1L59','1L60','1L61','1L62','1L63','1L65','1L66','1L67','1L68','1L69','1L70','1L71','1L72','1L73','1L74','1L75','1L76','1L77','1L85','1L86','1L87','1L88','1L89','1L90','1L91','1L92','1L93','1L94','1L95','1L96','1L97','1L98','1L99','1LAV','1LAW','1LBI','1LFO','1LHH','1LHI','1LHJ','1LHK','1LHL','1LHM','1LHP','1LLI','1LMB','1LOZ','1LPS','1LRA','1LRE','1LRP','1LS4','1LSN','1LUC','1LVE','1LYE','1LYF','1LYG','1LYH','1LYI','1LYJ','1LZ1','1M7T','1MAX','1MBD','1MBG','1MCP','1MGR','1MJC','1MLD','1MSI','1MUL','1MX2','1MX4','1MX6','1MYK','1MYL','1N02','1N0J','1NAG','1NM1','1NZI','1OA2','1OA3','1OCC','1OH0','1OIA','1OKI','1OLR','1OMU','1ONC','1OPD','1ORC','1OSA','1OSI','1OTR','1OUA','1OUB','1OUC','1OUD','1OUE','1OUF','1OUG','1OUH','1OUI','1OUJ','1OVA','1P2M','1P2N','1P2O','1P2P','1P2Q','1P3J','1PAH','1PBA','1PCA','1PDO','1PGA','1PHP','1PII','1PIN','1PK2','1PMC','1POH','1PPI','1PPN','1PPP','1PQN','1PRE','1PRR','1Q5Y','1QEZ','1QGV','1QHE','1QJP','1QK1','1QLP','1QLX','1QM4','1QND','1QQR','1QQV','1QT6','1QT7','1QU0','1QU7','1QUW','1R2R','1RBN','1RBP','1RBR','1RBT','1RBU','1RBV','1RCB','1RDA','1RDB','1RDC','1REX','1RGC','1RGG','1RH1','1RHD','1RHG','1RIL','1RIS','1RN1','1ROP','1RRO','1RTB','1RTP','1RX4','1S0W','1SAK','1SAP','1SCE','1SEE','1SFP','1SHF','1SHG','1SHK','1SMD','1SPD','1SPH','1SSO','1STF','1STN','1SUP','1SYC','1SYD','1SYE','1SYG','1T3A','1T7C','1T8L','1T8M','1T8N','1T8O','1TBR','1TCA','1TCY','1TEN','1TFE','1TGN','1THQ','1TI5','1TIN','1TIT','1TLA','1TML','1TMY','1TOF','1TPE','1TPK','1TTG','1TUP','1TUR','1U5P','1UBQ','1UCU','1UOX','1URK','1UW3','1UWO','1UZC','1V6S','1VAR','1VFB','1VIE','1VQA','1VQB','1VQC','1VQD','1VQE','1VQF','1VQG','1VQH','1VQI','1VQJ','1W3D','1W4E','1W4H','1W99','1WIT','1WLG','1WPW','1WQ5','1WQM','1WQN','1WQO','1WQP','1WQQ','1WQR','1WRP','1WSY','1XAS','1XY1','1Y4Y','1Y51','1YAL','1YAM','1YAN','1YAO','1YAP','1YAQ','1YCC','1YEA','1YGV','1YHB','1YMB','1YNR','1YPA','1YPB','1YPC','1YPI','1Z1I','1ZNJ','200L','206L','216L','217L','219L','221L','224L','227L','230L','232L','233L','235L','236L','237L','238L','239L','240L','241L','242L','243L','244L','246L','247L','253L','254L','255L','2A01','2A36','2ABD','2AC0','2ACE','2ACY','2ADA','2AFG','2AIT','2AKY','2ASI','2ATC','2B4Z','2BBM','2BQA','2BQB','2BQC','2BQD','2BQE','2BQF','2BQG','2BQH','2BQI','2BQJ','2BQK','2BQM','2BQN','2BQO','2BRD','2CBR','2CHF','2CI2','2CPP','2CRK','2CRO','2DQJ','2DRI','2EQL','2FAL','2FHA','2FX5','2G3P','2GA5','2GSR','2GZI','2HEA','2HEB','2HEC','2HED','2HEE','2HEF','2HIP','2HMB','2HPR','2IFB','2IMM','2L3Y','2L78','2LZM','2MBP','2MLT','2NUL','2OCJ','2PDD','2PEC','2PEL','2PRD','2Q98','2RBI','2RN2','2RN4','2SNM','2SOD','2TMA','2TRT','2TRX','2TS1','2WSY','2ZAJ','2ZTA','3BCI','3BCK','3BD2','3BLS','3CHY','3D2A','3ECA','3FIS','3HHR','3MBP','3PGK','3PRO','3PSG','3SSI','3TIM','3VUB','451C','487D','4BLM','4CPA','4GCR','4LYZ','4SGB','4TLN','4TMS','5AZU','5CPV','5CRO','5MDH','5PEP','6TAA','7AHL','7PTI','8PTI','8TIM','9INS','9PCY',]
for no_xml_case in ['1GTX', '1SEE', '1UOX', '1WSY', '1YGV', '2MBP']:
ddG_pdb_ids.remove(no_xml_case)
