medchem

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2.0.4

medchem-2.0.4-py3-none-any.whl

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Project:	medchem
Version:	2.0.4
Filename:	medchem-2.0.4-py3-none-any.whl
Download:	[link]
Size:	412368
MD5:	778ce41f508b18d1b143a11fa267cc8f
SHA256:	466f5a9ae58cbff443b36f701e2a9921dafb98666d3a3d2a21876df5f4eac3a4
Uploaded:	2024-01-29 16:02:33 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

WHEEL

RECORD

Path	Digest	Size
medchem/__init__.py	sha256=h4475GQ78KvF1MlAaW6_YneIizFuzv6_NGwgb1na2f8	2056
medchem/_version.py	sha256=hWlIEMp1tWi9I7EVMqGkDNCoM3w0fUitrbyNUogaqe8	218
medchem/cli.py	sha256=kl5lHVys1I7zd8Cu7bK3-nicUoCH16IAaynR561rNPY	2964
medchem/constraints.py	sha256=mrvu6XRve6k34bTMn-IkXVXzMnTRjkbqAAFggL9kDaQ	5192
medchem/catalogs/__init__.py	sha256=soFS4g8C0LR_XeIuV2vm3Ug3Sw1Xti8KRjm1b1RheDw	161
medchem/catalogs/_catalogs.py	sha256=jww-GpG-kktaiLw8XrM61eWqCfw1uMwLGW4MZlJ9KWk	13529
medchem/complexity/__init__.py	sha256=SPe7gcPB1gUfHiINSzNOjiCXNq6T3v8bUWnEsU59g5s	144
medchem/complexity/_calc.py	sha256=AnBz9ND-8MrYAHlnU7zV4L8K0UhMlNb46YgYUGUV-18	9462
medchem/complexity/_filter.py	sha256=HPwPMdIFGcYMOzyj2eT2orpzRT-FIFTb68I5qfwLJcE	5541
medchem/data/__init__.py	sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU	0
medchem/data/bredt.csv	sha256=MxjANpoutBpcODGRtCiGiiFgya3fHCNUUcALXrK4D3k	3368
medchem/data/chemical_groups.csv	sha256=nvoIckqaGf-NCMPWf4rw9Xpe9tTCK-6vdaK0rgeu8lo	714073
medchem/data/common_alerts_collection.csv	sha256=dMEE0R-YlLUZk6hz6v7R1wv1cLR1MNhzt9SLTqSo7Bc	452190
medchem/data/grammar.lark	sha256=xtvpgPEDtRKyPPNFMPeLkae443i7C7o5Ci7o_lcGSI8	1357
medchem/data/graph.csv	sha256=WzvZZczsf6xWDItCY2t6AR3lOtda6zO7Zlcy0LffczA	992
medchem/data/medchem_rule_list.csv	sha256=V_ztgjV3zZSvLtZmx6g_nmTlVf0V1DDFBU6QDMmVWvs	4057
medchem/data/nibr.csv	sha256=Yb2m2WVIcp46XtnN78pJhslGv8SLxPrtQ5ExdaMM5v0	326314
medchem/data/smarts_bank.csv	sha256=Ge_LaSZNYzbTxfeR4QoUFtj9WHrXXbFm_H2vrw99jYI	5695
medchem/data/charge_assigner/4_amino_pyridine.qry	sha256=NbNFt-0-VKtpSXKtp6AAVgo2JhJgGOoHITC0TnWgPzE	1643
medchem/data/charge_assigner/N_acylpyrazolidinone.qry	sha256=al1XWp7enNRE0c0PiBn442cDMnBkUz8cX2mAXs0GpDM	1002
medchem/data/charge_assigner/N_acylsulfonamide.qry	sha256=NK42HC2UowAOaqG3ODpue96zB_bg54xXblUvbP8JswE	686
medchem/data/charge_assigner/__init__.py	sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU	0
medchem/data/charge_assigner/acid.qry	sha256=j44VAj92etXaIjsAxYNVowA5t2XkjZXQG7Fqgy4zRDM	405
medchem/data/charge_assigner/aliphatic_amine_restricted.qry	sha256=wC0XN9MdTM1s-q-Z-zljfcrnILrB-vAWU7JOQEQHl14	1931
medchem/data/charge_assigner/amidine.qry	sha256=oN8LLqMg9fewUH4zzVHbrbBEbVjRFLT0Snm9qRnftxE	1134
medchem/data/charge_assigner/amino_terminal_restricted.qry	sha256=GUWcqi_40eeVM0uHN6LXaWR9VtdfyxjhkiC3lJRDR2I	2032
medchem/data/charge_assigner/carboxylic_acid.qry	sha256=a1CmFIjfDsYp0u5MjVV2Zcsgni7vLATVOXZ82jwtWv4	467
medchem/data/charge_assigner/guanidine.qry	sha256=cqyFY38rnOEXBbIvAKxOYvTQY78LBjOVtu2PtcHbwaY	1121
medchem/data/charge_assigner/imidazole_basic.qry	sha256=cbczRV5x3F1sNbq6IF5bU2_YqSwDdTeuplmUZPkTXj8	1190
medchem/data/charge_assigner/negative	sha256=aKXFJLdjj3SGRvnWyZjHwGHkzgFyymC-O1xW_HTFw8g	222
medchem/data/charge_assigner/phenolate.qry	sha256=UTF7pi7eWhKzsAF_KoPVe5ZzgN4s8nfXFbtR6mxbELY	994
medchem/data/charge_assigner/phosphonate.qry	sha256=Uq9dAmqFxTeFOcPdAF3q9e1e7zsTM0PDV2k-I9FS7Gg	465
medchem/data/charge_assigner/positive	sha256=7xWuyXD9hrACy2NHvWspsRAQlmm4KqBdORp1fgePM1g	174
medchem/data/charge_assigner/pyrazolidinone.qry	sha256=gbLMECiaXK6evRDVIZjHENul_DZe1LscwpMOOes-4kM	723
medchem/data/charge_assigner/queries	sha256=uGDMs5AOv1oMQw2nzuAHemXcZ1KN2IihVfXflQRYOwc	279
medchem/data/charge_assigner/sulfonic_acid.qry	sha256=q3zAq5fOj6R92Jc-Gqdy1FiYauW67_Ij6Y0uqRxgDDw	447
medchem/data/charge_assigner/tetrazole.qry	sha256=fkyV0e4cvjFlmo5CrJfp16huRVkG0CBFdXRYRhreSkQ	705
medchem/data/charge_assigner/thiazolidinedione.qry	sha256=OsOhmD4Xge7FJWtYjslKEf1Q4DFOzqCpDMf_jhcrTrE	977
medchem/data/complexity/__init__.py	sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU	0
medchem/data/complexity/zinc_12_stats.csv	sha256=w5F4aDQv5WH0_4R7hGF-HwXBj0pe9FiMgB3C5IUYCkI	1125
medchem/data/complexity/zinc_15_available_stats.csv	sha256=JoKH3-xo2ncrnhoAdyj5dC11L6TMGoa5dQDQfziEIm0	6873
medchem/data/queries/3_valent_halogen.qry	sha256=noEyWsdW5N1g8VdxKpd_TtjjgXosja5HXGPUxyHMGPo	140
medchem/data/queries/3_valent_iodine.qry	sha256=RKwNOl-QwF7Wtt2uJa-TecslkQEHvmAbQ0I7fCR7Ays	129
medchem/data/queries/4_valent_sulphur_2_connections.qry	sha256=9liTtyhvUJDqmJ2MgQjrEFT0hix-eWHESfsRI2rGJTQ	103
medchem/data/queries/6_membered_aromatic_sulfur.qry	sha256=zkAdm66nKGimiuPmTZgvDRrNG4SmGjmc9cwbcBb3K1w	125
medchem/data/queries/8_aminoquinoline.qry	sha256=lIn8EahYTu5sLwee9jiOLKJ_kKRI8J41UVPehCQV3CM	214
medchem/data/queries/8_hydroxyquinoline.qry	sha256=4_pxfh_JVHLMZnhFFJiSVSX2TbVgh4OvF34KKrAp51M	103
medchem/data/queries/9_aminoacridine.qry	sha256=Tf3rnCi6vf2q7XG7V4d4H-MNke33PLNBgdlsGZaZKnI	212
medchem/data/queries/O_alkyl_hydroxylamine.qry	sha256=awoAlRkjxirGfaVmh_tC_4p_RNyeTPytXrI-Ua4qzwk	62
medchem/data/queries/__init__.py	sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU	0
medchem/data/queries/acetal_1_in_ring.qry	sha256=hIB_gM9d73q6oPjvo-q3VHANuj3_6wW6CIStt2EU7FA	126
medchem/data/queries/acetal_acyclic.qry	sha256=wnsaA0R_UvUUlJyuA4vrTs49zZyZpvjIC1XNjdGPCe0	411
medchem/data/queries/acetal_both_in_ring.qry	sha256=tUX8TGmu4RosnkWc54uuj3AtSqifFIhiSJermZoSL8k	129
medchem/data/queries/acetate_ester.qry	sha256=BOAK8oITs7c1-7XMMADcSU4rcnga0FkQ8oOppJ4E0mI	514
medchem/data/queries/acetylene.qry	sha256=DREHMP5b29OmrykcYqu3AH8T1m617Y60Bl0CdoYmg-I	313
medchem/data/queries/acetylene_heteroatom.qry	sha256=eteQNUCADPuJ7HnhIB8wtYqgaEZXBtPMW8SnRg03zDg	258
medchem/data/queries/acid_halide.qry	sha256=HsTQjcDFcqI5wuLSbzO64tqswb4_dLmfgS8rsZ8ZR_w	365
medchem/data/queries/activated_ester.qry	sha256=hufRV7tusKtqTJVue3AhCtJpa2O8TQX5OD5Cx0t7PZ8	503
medchem/data/queries/activated_phthalimide.qry	sha256=0fzDoeLut8M09bTt6ViqyfAh3Sm9rAsS7Nm1JjOEu6s	2131
medchem/data/queries/acyl_amide_acyclic.qry	sha256=zwwRi84Dce_-DoWyIx4wlE_v6EiPNq78JFnt6tUD_iM	544
medchem/data/queries/acyl_amide_cyclic.qry	sha256=aKdBP6q5-SMTSmAh4amUJi2YjqKSr0DfKkKDk1h4Pm0	547
medchem/data/queries/acyl_arom_n.qry	sha256=CGbOm5kbTGU2jUKy-qsx6y9vaBrB3IlSiaX233-CJAA	377
medchem/data/queries/acyl_aromatic_nn.qry	sha256=2wis5Q5R2uZNnZzilnjr1E_QSuvje4bAlwXTl2SpC4A	753
medchem/data/queries/acyl_enol.qry	sha256=KciaUB25_Tjb4egqurQWmEZhRDlwwTJ_es6jma395iw	117
medchem/data/queries/acyl_hydrazone_cyclic.qry	sha256=RiIBYWu_GeRc-6oI8g1_e2ewY7Z2Q-KXkjRKfQQ4W00	727
medchem/data/queries/acyl_hydroxamate.qry	sha256=xK59pvgAc9HRTspxqWlJay8oPJZ-3_yUUMQKS-oyqJA	973
medchem/data/queries/acyl_hydroxamate_2.qry	sha256=urSqW5ufOBP14WwVDCUxD6RDh8d34IlAbg5-m9Wq-vE	111
medchem/data/queries/acyl_hydroxamate_3.qry	sha256=ANHmnkdDwV8mZuGwRFPZyekxWGCUAln4VxzRd8lFGs0	113
medchem/data/queries/acyl_isoamide_aromatic.qry	sha256=4YthxyFW1_eAwtVyNXCD4HSi9P087uIH03hE6jWtTYw	119
medchem/data/queries/acyl_oxime.qry	sha256=1n7NNWdlx2WSntLOrJfxKADWO6YzNhSC0N20so_QkNM	99
medchem/data/queries/acyl_sulfonamide.qry	sha256=og3jDDVStoINsBpkZHiqD67DHILiD4dordx4urv4rwU	229
medchem/data/queries/acyl_thiohydroxamate.qry	sha256=T1oI0_Cz9x65MSINLJGOjg-UXraLBWx2hcxI3VHYZyM	106
medchem/data/queries/acylated_enol.qry	sha256=aAbSoAqgQyRvXsbQ1BTfh1G6v0zc2RyxHIDUVFqsGOo	631
medchem/data/queries/acylated_halo_phenol.qry	sha256=XRLKW22yZtKxsEjGVYpTdB2Sdw_rh22jqM_cJ_GR1Es	1352
medchem/data/queries/acylurea.qry	sha256=yK50PvO3JatBFl0WRYH5G0hgAclLT651OLBSQZl_u7o	125
medchem/data/queries/adamantane.qry	sha256=Hhye4cslmFLS8woD-l1LiqngCNGAnfuPUk6qi83whQQ	1970
medchem/data/queries/adamantane_sub.qry	sha256=ln0c_uM8mCpBZcz13KUzW9G5DzTTO4TIWXkBdg8pYRE	2029
medchem/data/queries/aldehyde.qry	sha256=c39Q6a4V8pYtNlTeygQz7o78sQVtOGH-Ck3pBrHjvaw	268
medchem/data/queries/alkyl_fluoride_activated.qry	sha256=UTIcoRlIwOMIdVwJ24WUl_gIr6TLE6hjfggyK9r9kfE	376
medchem/data/queries/alkyl_iodide.qry	sha256=QHlyyt9XBHEW3ipFLeO25QqnooL_AIikyJ26ap8uq9o	145
medchem/data/queries/alkyl_sulfite.qry	sha256=CHOmooj1aWX0tEl5tGiSjvr_ymRymXVsa10ppedkOvE	92
medchem/data/queries/alkylthio_N_aromatic.qry	sha256=Uqmwn7-CDN04RskY_5ulDds5yy7xfUzCinisTgDLxfI	124
medchem/data/queries/alkyne_michael.qry	sha256=TRZN2ZJvis8PH2LwqY8v3tkZiL6jcGGSZdVnjgSbHUg	91
medchem/data/queries/alkynylsulfone.qry	sha256=ShOlea6jJ7ghN727IPEhbFtmGKEUc8LOoVcjoqJ7Z5Y	589
medchem/data/queries/allene.qry	sha256=aiZrvKkIzkgPPvFKD7jsVPaSxaV1aS_UFKw1ufEyp28	219
medchem/data/queries/aminal_acyclic.qry	sha256=oPZoLhEhgTyMeoJVwkPiEwtEGW1kiyGpzAlFHXN0Bo8	394
medchem/data/queries/amino_ester.qry	sha256=Ohi8qGT_v9staibGUuIL06WLDqTxiiy5K9ltr-3StO4	86
medchem/data/queries/amino_naphthalene.qry	sha256=zwcueRAOQHJa6tmVlu8KzTPrDlCDkve1udvphi5a50o	306
medchem/data/queries/aminomethyl_ketone_peptide.qry	sha256=WO08QKFvUEPHEZ2XCT26DbIYnx-RHWWtA-BTSERTl3E	207
medchem/data/queries/aminophenol.qry	sha256=m_4EKwdizNp_ecdMugTPPGmUWtcpNAY8ZnTZ3GdOokY	1077
medchem/data/queries/anhydride.qry	sha256=bOmjZjhcW84whhKq-7c_lkxDh03Ut429NztxgtEzAB0	558
medchem/data/queries/aniline_acyl_ewd.qry	sha256=ug1vPTuX3BQC-haRyTpu3wou773SXZ6xMql-eQcbRcA	1353
medchem/data/queries/aniline_acyl_newd.qry	sha256=HYN9qP5bTSWWuniAb4vvtS24W6ogNs2_zDAbXbOQbjw	1375
medchem/data/queries/aniline_h_ewd.qry	sha256=mFiq-VBXaiu7dSxDtKPbdte8P0MU8mBxCgIU5xuoupU	1221
medchem/data/queries/aniline_h_newd.qry	sha256=b_XVqMJAf17O3LuSFeLVttDuSrSyO9PTK3W7nqtGnrw	1330
medchem/data/queries/aniline_no_h_ewd.qry	sha256=8ei-CvnwnqxMvAk6EA-Dx9If8Fl0xDh1-AlABaCb0PY	1349
medchem/data/queries/aniline_no_h_newd.qry	sha256=FrBHu4rHrlENoGru8t9OHt1ZJHE80JaqC4KekGTfSpY	1371
medchem/data/queries/anthra_ketone.qry	sha256=Smv-wIQUlJ9HJjLvXinuA2gknnIn9-cuW7WjJc6R9Iw	111
medchem/data/queries/anthracene_het.qry	sha256=0DI__vTjB67ckHSMPTZfEGsOETbULiG27SePFc-qvlA	1794
medchem/data/queries/anthracene_phenanthrene.qry	sha256=21YZusAyHbgcEDLcjSqywbrhV3w4hb_tBnMWzGiWfc8	310
medchem/data/queries/aromatic_iodide.qry	sha256=4zwFqRCnzK6I4WfsQnAE67cFAqXokgO7sCF73rLcUUU	245
medchem/data/queries/azapteridine.qry	sha256=LuBZ4bvD_tK8JrMjaCwNICiqFsBNj8z2gaf3lyrNHzc	100
medchem/data/queries/aziridine.qry	sha256=d0N24MjYIvK2erm1lciX2lyznT3QV7Vz5wJMBQl9Nl4	111
medchem/data/queries/benzocyclopentenone.qry	sha256=ZHsDp5Tu0_O5SoaZvYk5qna3dHDXbSgzh8NOmE7ZULE	101
medchem/data/queries/beta_lactone.qry	sha256=7gfrO9lyrGiWjjDaBQwByn7CfYRe7kVVPtD24PvStE4	702
medchem/data/queries/biguanide.qry	sha256=K-6O0cua4kkpLb8boCMaVWSxY3CTwsyBu7wWaBDp-p4	113
medchem/data/queries/biotin.qry	sha256=Ux_-w-CAB0EIMBN06ARfCqXrZsMlL3fE07WpLiCKlYI	235
medchem/data/queries/bis_aryl_maleimide.qry	sha256=7c2NCL-FiMYaEclVZKNsUaZp3oLSSyE_TunY-ii3QkQ	106
medchem/data/queries/boc.qry	sha256=PdpVcaYG8Buag2KT8kXJJfFEt1Kz7iIOXOhng90O_pc	900
medchem/data/queries/bromine.qry	sha256=UfrMm2vGZgobmAmqx5ZX_nVYiBMTOoT2VTqY1lhsTXE	186
medchem/data/queries/catechol.qry	sha256=ZgNhcKXMfmL6D5iyNwqx-3ompn2ssHw0h4vLjhVQL3o	1044
medchem/data/queries/ccl3.qry	sha256=2_udLpeOo5uRkFOLD5tE7SfOoFpLMwKoGit8EGX5HzU	82
medchem/data/queries/cf3.qry	sha256=cLt4HBfcFm6_Vm-PdyYukmQw5CXEgKgoWnBy6KxZf1I	501
medchem/data/queries/charged_halide.qry	sha256=2qeNYqBYa594jLi0kXJ3jkGzX0lwLP2yxaVuirQkwHk	145
medchem/data/queries/chlorine.qry	sha256=2XXJzcoKZXTj4XZQsigZi8UyU54PwGxlCPwuVNmLk_A	219
medchem/data/queries/conjugated_triene_acyclic_2.qry	sha256=LOOTO978jBx7W8BeMlD82qzMfOsWCbmFjg7tElUHcvs	729
medchem/data/queries/coumarin.qry	sha256=qNEKK1-MC2gP9cIP6N-jyE-jW28r3X5xMhbSgyUER1o	1351
medchem/data/queries/cplus.qry	sha256=dmR45Rwk1U-f088HPtvIAR2n7-Hy2hpLyUyIbLJ2PfQ	125
medchem/data/queries/crown_2_2.qry	sha256=r1herv1ugnGRAJ9DYgwLhd_MhSwBrprJ7Rb81e3_19w	919
medchem/data/queries/crown_2_2_cyclic.qry	sha256=XJpvYEC3sguFEjzOEb5OkWrBBTh8ElFwQM8V5Zsh_IU	1121
medchem/data/queries/crown_2_3.qry	sha256=WC0iQRa8vtLR0RRq-nY_Ph_ZTu21rTRvVJsLV2SU_iQ	961
medchem/data/queries/crown_2_3_cyclic.qry	sha256=A7sbiUPbA3aH226wpsNKKxhiQTkhjVdR_BLRGQyona4	1199
medchem/data/queries/crown_3_3.qry	sha256=_gNIDAqTVQea1XiDa2eZF49SgR3wNcRKTdi4dHTRSCQ	1066
medchem/data/queries/crown_3_3_cyclic.qry	sha256=mRwuslm5WKITOpl-0noYNCnax6DE8V-xhcoonLxAPWQ	1302
medchem/data/queries/cyanine_dye.qry	sha256=3y_VAlnUSpZP-1tAvaYcEmnh9yYJQyCsBmyzWKgQ2LA	836
medchem/data/queries/cyano.qry	sha256=25G45A74JSjRkaRiAY0JgO-VHECT5ULmFJ-6gM1sVwE	283
medchem/data/queries/cyano_amine.qry	sha256=cXF9f_Er_FMz7ZFdoX-NTH3jz_T7urw0JkPv8-Njjo0	281
medchem/data/queries/cyano_methyl_amine.qry	sha256=bQkwFBgBDPAoE90Uh_nEXzPGYYvZljDbS7YH6ljfL2M	104
medchem/data/queries/cyano_methyl_sulfide.qry	sha256=vVfTWTm7H5IdOBHrigmfEG9fX6FLAnmeXjnU8GBpQ6s	523
medchem/data/queries/cyanohydrin.qry	sha256=qJslTf72jHglkXt7umIm8JVwA6CQPBEfOf08ZNTcAWc	111
medchem/data/queries/cyclobutadiene.qry	sha256=XGl7BdSX0uvRhdnOdxDW7IFYs6zJVyVOXx2oXqaRVbg	645
medchem/data/queries/cyclohexane.qry	sha256=Ih4oramnyH3Ehkb-410Re_A6JwCMOLfxleqEh5aIXZ4	1359
medchem/data/queries/demerits	sha256=DquQGGo5xTowgzJDNXcKOCrdCpMsKDKWS4T_WIuaTpc	1520
medchem/data/queries/di_thio_acetal_acyclic.qry	sha256=ekLQJvsoQtordFg830c0oPxS7fmixpEI2yegszEaJ1Y	448
medchem/data/queries/diacylhydrazide.qry	sha256=qaRPPh4IQ07QihKnIUG0FiZSUKwM1_mHNO3il4TUP2M	136
medchem/data/queries/dialkylsulfate_cyclic.qry	sha256=zHhkKg2aElcH1wp0nqgWFXWBqXCmGrBugqpmkQcXhI4	616
medchem/data/queries/diamidine.qry	sha256=XxLjCFM3eEFvGWS9p8Te3Qigy1UTgqMa89qI9bm2cO0	90
medchem/data/queries/diaminal_acyclic.qry	sha256=WdPSFpzp9j_Ng-3I-skmgU_eZq2zn9reQZhcGNg1gL8	472
medchem/data/queries/diazo_cyclic.qry	sha256=maR6HPOwux3uvuzL3qEjZMRTDI_Qh0uTV9P-UDFyRlY	403
medchem/data/queries/dicyanomethylene.qry	sha256=IWPAvQxG0t9O0o1uITs3hPodEeXjdaXw8vSOm53JGsQ	126
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medchem-2.0.4.dist-info/RECORD	—	—

top_level.txt

entry_points.txt