Path |
Digest |
Size |
pgradd/Consts.py |
sha256=bI2OQWGt_97juHAgMVyH2TvPFsC6GYHKO2Akpg_IIVU
|
519 |
pgradd/DrawMol.py |
sha256=iwhS8bDdohOlJljj_JJsjDXRWbajFr-Dr6qAnlDu-p4
|
2297 |
pgradd/Error.py |
sha256=9EwTf4x9J53UB9xmfg63n-iN6VwewKfM49NwFzuLG6k
|
6387 |
pgradd/__init__.py |
sha256=3klRSBCqSHkTJCGgAIz-C60uo2DVcxLEKc8DOpSTmxA
|
244 |
pgradd/GroupAdd/DataDir.py |
sha256=EpR2RpDAWnwdMLCvwig0VblLxFJxZFeaiSpn1r61eE0
|
2039 |
pgradd/GroupAdd/Group.py |
sha256=XHqvxBgamGsZPWgCtLLCkvJMBJVYlljNNxJ4jfMzN2k
|
5160 |
pgradd/GroupAdd/Library.py |
sha256=NdJ5ovPmgN5CcdL6hECufCxO_IicN2pXhXAD5E7Zfkg
|
13213 |
pgradd/GroupAdd/Scheme.py |
sha256=OP5K8vgPudGjFnpEkzJlhThO-j7e1DFMZnxpCnA3kkQ
|
18728 |
pgradd/GroupAdd/__init__.py |
sha256=CYIGhGBG3PVtDccDwvdxFoGqVX7WiyHzH0tPwkTA8U0
|
743 |
pgradd/RDkitWrapper/GenRxnNet.py |
sha256=NyhyBX8GuowLTxVBvy03y-mMRPRZJvsmfsLY79Oaiks
|
8438 |
pgradd/RDkitWrapper/MolQuery.py |
sha256=qbNUSdotZjeZa-oheYfmAPNRb9bssJzndyYwx6dzsi0
|
25339 |
pgradd/RDkitWrapper/ReactionQuery.py |
sha256=6hkiEqTHZV6WJUVzyyNRA9pJeHmtsM54AI3an8_n17g
|
14848 |
pgradd/RDkitWrapper/__init__.py |
sha256=-kPRKhIZ28rc3536BqrA385zW131UCshmk8qWbN77Io
|
59 |
pgradd/RINGParser/Grammar.py |
sha256=N-W3sNZoNq6RygYE4onL1cNShfg1CSjt6V1C5VVNRtM
|
12200 |
pgradd/RINGParser/MolQueryRead.py |
sha256=5dWNtIM6-JuRL1ABVKQ3URoE9XIM3EuKvDRxzYN1ZbQ
|
21120 |
pgradd/RINGParser/Parser.py |
sha256=aik6_1tiB3kAy3q60kDFdzZib_6o86oae2cKVnDErbM
|
13964 |
pgradd/RINGParser/ReactionQueryRead.py |
sha256=5Gcb2G34kYiRkZffAIs5aGp_2IPGymzdZ87qJmJqpI0
|
21697 |
pgradd/RINGParser/Reader.py |
sha256=Xc8sYW04iIIqA4RkN-Hf8vsL_2xpVd91Ud65OP-fpE4
|
2566 |
pgradd/RINGParser/__init__.py |
sha256=0p4QATtPyEWWSL9jnLRnAmSLG1VOO15foxZLJdjtuao
|
818 |
pgradd/ThermoChem/__init__.py |
sha256=zcWAwgWKRjLvaNGkB0qkJ6alesycsz8tgcAetfn2wWU
|
1197 |
pgradd/ThermoChem/base.py |
sha256=Clc3UtDLmG_NpsVrxybmgT-ZRUKQW8DutYYjmMdEAeg
|
4881 |
pgradd/ThermoChem/group_data.py |
sha256=iRUZVwHgYt6c1gxi3p8QwIekRxr8JiroZogehyxKvh0
|
4383 |
pgradd/ThermoChem/incomplete.py |
sha256=mzekqMwTBWuMFFeI7mqE5eytShzSJqsbllb-tbXSvSM
|
16941 |
pgradd/ThermoChem/raw_data.py |
sha256=LOYdmKqqsb2LUsSrRnVdBgvpNHdr_P0Hf-j5-qZIYao
|
9043 |
pgradd/Units/__init__.py |
sha256=wCWf3AABYYwS0sVzQZia-ihatpVl7DJj9kW7kr_7eO0
|
1706 |
pgradd/Units/builtin.py |
sha256=MCq8Ekt7411ucGCi7mSoZ6gCacY8ITEPyuW0Ixln_wQ
|
1625 |
pgradd/Units/db.py |
sha256=eoHIE9vpC6IZzV8rel3KJ6Nx4DtOdS95XZ3xcmvK1xE
|
1251 |
pgradd/Units/helpers.py |
sha256=1bthnsoEhxcG5JnzhUUQ8CRUaPBpZBHr7c7eHQmhF0c
|
3496 |
pgradd/Units/parser.py |
sha256=J2n69E-ebhJMNKR-wW8a5hp0AIvGiF2m6AuHTqy1jGM
|
7091 |
pgradd/Units/qty.py |
sha256=owzyWDw0L4oAWE9wtm4oOeeViVLpc_sDhefkN7cA9rM
|
20179 |
pgradd/Units/utils.py |
sha256=_jtUJ2Arm5OeWYs1SBasAOmQa6Ypk22jWyeDPWCqxW0
|
198 |
pgradd/data/BensonGA/library.yaml |
sha256=ZdB8gBIXzXGxEraBsMUKVpCo7RiYPVivHtvr9AFx3Wk
|
73 |
pgradd/data/BensonGA/scheme.yaml |
sha256=V3iU2KctyYaI8CTcik9qnS1ugkMaF-foxyUTopmvkA8
|
41354 |
pgradd/data/BensonGA/surface_benson.lib.yaml |
sha256=IjTz9GTNHOmbI7qv89wKOJZjERCezQHvleU-KnW3HxA
|
48379 |
pgradd/data/BensonGA/gas_benson/corrections.yaml |
sha256=e512gquxXiigSqYL7nQfJDjct1PArp12kBFaqhIVm2g
|
1978 |
pgradd/data/BensonGA/gas_benson/extra.yaml |
sha256=mD0bB9s8WR29z1LZpkFJQ8Re01X1Y38iwee1S3S5dlw
|
517 |
pgradd/data/BensonGA/gas_benson/hydrocarbons.yaml |
sha256=JBwG3o77TQ9CIR_kbZekas_Yr6BWuL5o2D68OOpbxXI
|
11010 |
pgradd/data/BensonGA/gas_benson/hydrocarbons_original.yaml |
sha256=3LiqScWesCgUkkta1I7hbo3qNqe0M92BIoUfj-Z38Wo
|
10942 |
pgradd/data/BensonGA/gas_benson/index.yaml |
sha256=BsatCBVJWqbP-M9Gg_yyqqRqkQlEhMOkXrMpM_jcuNE
|
473 |
pgradd/data/BensonGA/gas_benson/nitrogenates.yaml |
sha256=vwpQk4k8zV7yi6snulplpvT7J2JRxYQEycdLyZBcBjU
|
11851 |
pgradd/data/BensonGA/gas_benson/original.yaml |
sha256=Vnm3eJS0o29h-X8N4aVRUWcCWomk3ZZAcx4qE0PiT54
|
135 |
pgradd/data/BensonGA/gas_benson/oxygenates.yaml |
sha256=OQ6HG0KHYxCW41gHx3mcP6JAo4A574OhEXotS6oVCE4
|
12563 |
pgradd/data/BensonGA/gas_benson/radicals.yaml |
sha256=Dlszo3K-NdPipRs5L7y4h_qJH-3ezGpF-Z5xebiMPLY
|
2511 |
pgradd/data/BensonGA/gas_benson/strain.yaml |
sha256=gMC_dSiPUPinI768VMxWbdiHKs-nDQSuT3EQhfIFzdI
|
7885 |
pgradd/data/GRWAqueous2018/library.yaml |
sha256=rm84dd0Trr2ZKfMoPduqZta5H9xKaGuw-L0ajrys5aY
|
45 |
pgradd/data/GRWAqueous2018/scheme.yaml |
sha256=e32AbKuEq64SsRRnknh5AlYa6_eObFqEP0iFfXyx9S4
|
24957 |
pgradd/data/GRWAqueous2018/surface.yaml |
sha256=VMnwY_m9UL1Nl-C6ARBdRl5e3f1C3qBudwjx4hMviRg
|
60197 |
pgradd/data/GRWAqueous2018/uq.yaml |
sha256=MMH3YHABStCuWq3MMtnUX2FQwCeJsT4QPdrt9QUArS8
|
30434 |
pgradd/data/GRWSurface2018/library.yaml |
sha256=rm84dd0Trr2ZKfMoPduqZta5H9xKaGuw-L0ajrys5aY
|
45 |
pgradd/data/GRWSurface2018/scheme.yaml |
sha256=e32AbKuEq64SsRRnknh5AlYa6_eObFqEP0iFfXyx9S4
|
24957 |
pgradd/data/GRWSurface2018/surface.yaml |
sha256=_DybRfkUlmiNkrjmeE3PRqOeYO1IQjMwXI63904Fzy0
|
60197 |
pgradd/data/GRWSurface2018/uq.yaml |
sha256=DJFHohBPgapBcp6HgEbx8NJJQr0Aqkyba9u59KGqFQs
|
30434 |
pgradd/data/GRWSurface2018/uq_crossvalidation.txt |
sha256=M4lcbSSth0h4vTIRqOxG5AGlXC2ftsKwxhZrOWkOtTQ
|
1369 |
pgradd/data/GuSolventGA2017Aq/library.yaml |
sha256=7rFFM-LVfuKQEaiNsKozOOuIb8yrXKo16RMn6tB-dGY
|
34 |
pgradd/data/GuSolventGA2017Aq/scheme.yaml |
sha256=hbX9LRZaC2INiqjuLnVynKmaJBgCnjgvzIFUwwbf350
|
24957 |
pgradd/data/GuSolventGA2017Aq/surface.yaml |
sha256=mPAXh8D3T8L_0iB9IlBiG2hLdderyOwtLlauJtuiy_8
|
66712 |
pgradd/data/GuSolventGA2017Aq/uq.yaml |
sha256=Q0om6Jm56o6S3lUSt5x9g2YdqYQyNumPgknLGqNfoGc
|
36088 |
pgradd/data/GuSolventGA2017Vac/library.yaml |
sha256=rm84dd0Trr2ZKfMoPduqZta5H9xKaGuw-L0ajrys5aY
|
45 |
pgradd/data/GuSolventGA2017Vac/scheme.yaml |
sha256=e32AbKuEq64SsRRnknh5AlYa6_eObFqEP0iFfXyx9S4
|
24957 |
pgradd/data/GuSolventGA2017Vac/surface.yaml |
sha256=rq9fQoQ24KRDzfc_qc6GM5H8Tc5T_YAVlrYiMfwpOME
|
66429 |
pgradd/data/GuSolventGA2017Vac/uq.yaml |
sha256=uKVhfRee54UkIdEOSDrSXleab0IioavHEpqH5Zy2S7s
|
36092 |
pgradd/data/PPY/library.yaml |
sha256=ZdB8gBIXzXGxEraBsMUKVpCo7RiYPVivHtvr9AFx3Wk
|
73 |
pgradd/data/PPY/scheme.yaml |
sha256=VctjePGGG8IsYR1yM3bBOLig9KvsuwFw14CzQUmyPio
|
42392 |
pgradd/data/PPY/surface_benson.lib.yaml |
sha256=IjTz9GTNHOmbI7qv89wKOJZjERCezQHvleU-KnW3HxA
|
48379 |
pgradd/data/PPY/gas_benson/corrections.yaml |
sha256=e512gquxXiigSqYL7nQfJDjct1PArp12kBFaqhIVm2g
|
1978 |
pgradd/data/PPY/gas_benson/extra.yaml |
sha256=mD0bB9s8WR29z1LZpkFJQ8Re01X1Y38iwee1S3S5dlw
|
517 |
pgradd/data/PPY/gas_benson/hydrocarbons.yaml |
sha256=JBwG3o77TQ9CIR_kbZekas_Yr6BWuL5o2D68OOpbxXI
|
11010 |
pgradd/data/PPY/gas_benson/hydrocarbons_original.yaml |
sha256=3LiqScWesCgUkkta1I7hbo3qNqe0M92BIoUfj-Z38Wo
|
10942 |
pgradd/data/PPY/gas_benson/index.yaml |
sha256=BsatCBVJWqbP-M9Gg_yyqqRqkQlEhMOkXrMpM_jcuNE
|
473 |
pgradd/data/PPY/gas_benson/nitrogenates.yaml |
sha256=vwpQk4k8zV7yi6snulplpvT7J2JRxYQEycdLyZBcBjU
|
11851 |
pgradd/data/PPY/gas_benson/original.yaml |
sha256=Vnm3eJS0o29h-X8N4aVRUWcCWomk3ZZAcx4qE0PiT54
|
135 |
pgradd/data/PPY/gas_benson/oxygenates.yaml |
sha256=OQ6HG0KHYxCW41gHx3mcP6JAo4A574OhEXotS6oVCE4
|
12563 |
pgradd/data/PPY/gas_benson/radicals.yaml |
sha256=Dlszo3K-NdPipRs5L7y4h_qJH-3ezGpF-Z5xebiMPLY
|
2511 |
pgradd/data/PPY/gas_benson/strain.yaml |
sha256=gMC_dSiPUPinI768VMxWbdiHKs-nDQSuT3EQhfIFzdI
|
7885 |
pgradd/data/PtSurface2023/library.yaml |
sha256=61fB9RXn5rrDeUTa0NGyKAlQ56a86wgvVPiAxgzUXRA
|
30 |
pgradd/data/PtSurface2023/scheme.yaml |
sha256=e32AbKuEq64SsRRnknh5AlYa6_eObFqEP0iFfXyx9S4
|
24957 |
pgradd/data/PtSurface2023/surface.test.yaml |
sha256=-TvLhIZvZ5tsMBBvy0Xuc4A936NJn6lNBpLEQAgFdk8
|
61113 |
pgradd/data/PtSurface2023/surface.yaml |
sha256=p4nVfYJ4TLiNbC0Vj91utunZ_4Gdx9Q3FZr3QD6rqRI
|
61122 |
pgradd/data/PtSurface2023/uq.yaml |
sha256=f3cc_L9tB3qe7DMWKGWU0AvH5mWSKKiQHhZAhwiEQgU
|
2804 |
pgradd/data/SalciccioliGA2012/library.yaml |
sha256=7rFFM-LVfuKQEaiNsKozOOuIb8yrXKo16RMn6tB-dGY
|
34 |
pgradd/data/SalciccioliGA2012/scheme.yaml |
sha256=UMwt56dNMcaO5EJ1-h15uZLxd5oKVlZ3nt6nV9TcS_w
|
21737 |
pgradd/data/SalciccioliGA2012/surface.yaml |
sha256=tNClVK3pxLvq0aUyKcFqIkeUZc5eiW_QQw4o_OrfHcI
|
34680 |
pgradd/data/SalciccioliGA2012/surface_benson.yaml |
sha256=AgKpwLtn6fpk04OlPV6xM5yelSJH7ehc8DjUqrspNOI
|
47868 |
pgradd/data/XieGA2022/library.yaml |
sha256=7rFFM-LVfuKQEaiNsKozOOuIb8yrXKo16RMn6tB-dGY
|
34 |
pgradd/data/XieGA2022/scheme.yaml |
sha256=Xnt_-lGztM4QuuMwBl2VaJA7bt6TPuxsnGlHECZhcPM
|
26708 |
pgradd/data/XieGA2022/surface.yaml |
sha256=TjnvKX47wr5WdTjrEnMTef4oj4eUMtbTdL1V7iAlG3U
|
21191 |
pgradd/tests/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
pgradd/tests/test_RINGparser_RDkitwrapper_test.py |
sha256=YMU8SK90fnRsPd-nn4bdELo8Xmc2p30F33bN9oPDIwU
|
13303 |
pgradd/tests/test_SMILES_to_thermo_examples.py |
sha256=3qG3ziOXnOCkcs6G3x-w02EEwm9UywVGZaPKMhOfpsc
|
5693 |
pgradd/yaml_io/__init__.py |
sha256=KJbWPLf8AMhaQlAeQipoCrF3xX0g5L1k3Xnw30kMj5E
|
554 |
pgradd/yaml_io/builtins.py |
sha256=vZh6-XuUAOhgMGHVRSN24lqhwR3TQfYMbWI1G_OHvUc
|
7267 |
pgradd/yaml_io/common.py |
sha256=8EXnww5kkHryX1ftO-CNjZ4LvX4ZYHUcC2IqIfuuEXE
|
359 |
pgradd/yaml_io/lib_interface.py |
sha256=cloBtTvxjkg4iO2fqAVnl8HzKqBHD2tETDKKf1n2N2E
|
2892 |
pgradd/yaml_io/schema.py |
sha256=mCpWGBBAw5djycRZlpZzV1AA90xoi7ZE5bJFp-WHf1c
|
16048 |
pgradd/yaml_io/yaml_io.py |
sha256=RRvyKGRU_Ol9FdUbXLFU6GEBR0UwtY2xTTdrVmwm5P4
|
1662 |
pgradd-2.9.12.dist-info/LICENSE.md |
sha256=ADtEeT0RPp1ixZjEyF4sxBFewnvfequfhlyiSvBT4uQ
|
1086 |
pgradd-2.9.12.dist-info/METADATA |
sha256=_BokC1l-iepQQ2kCYxXoxch6Oxpu5EnZAeHEOkGCMhg
|
13357 |
pgradd-2.9.12.dist-info/WHEEL |
sha256=5sUXSg9e4bi7lTLOHcm6QEYwO5TIF1TNbTSVFVjcJcc
|
92 |
pgradd-2.9.12.dist-info/top_level.txt |
sha256=6_0pQdPPgddOKNs07anhYsuapicY8zoU2PTJSvDfUQg
|
7 |
pgradd-2.9.12.dist-info/zip-safe |
sha256=frcCV1k9oG9oKj3dpUqdJg1PxRT2RSN_XKdLCPjaYaY
|
2 |
pgradd-2.9.12.dist-info/RECORD |
— |
— |