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Folder: cases
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- | rw-r--r-- | 7 | cdkcif2smiles_001.opt |
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- | rw-r--r-- | 27 | cdkcif2smiles_002.opt |
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l | rwxrwxrwx | 21 | cdkcif2smiles_003.inp → ../inputs/1502693.cif |
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- | rw-r--r-- | 7 | cdkcif2xyz_001.opt |
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l | rwxrwxrwx | 21 | cdkcif2xyz_002.inp → ../inputs/1502693.cif |
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- | rw-r--r-- | 27 | cdkcif2xyz_003.opt |
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- | rwxr-xr-x | 143 | cdkdepict-cgi_001.chk |
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- | rwxr-xr-x | 61 | cdkdepict-cgi_001.sh |
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l | rwxrwxrwx | 21 | cdkdepict-cgi_002.chk → cdkdepict-cgi_001.chk |
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- | rwxr-xr-x | 61 | cdkdepict-cgi_002.sh |
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- | rwxr-xr-x | 131 | cdkdepict_001.sh |
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l | rwxrwxrwx | 20 | cdkdepict_002.inp → ../inputs/stereo.smi |
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- | rw-r--r-- | 27 | cdkdepict_003.opt |
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- | rw-r--r-- | 15 | cdkdepict_004.opt |
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l | rwxrwxrwx | 35 | cdkdepict_005.inp → ../inputs/unkekulisable-pyrrole.smi |
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- | rw-r--r-- | 16 | cdkdepict_005.opt |
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l | rwxrwxrwx | 35 | cdkdepict_006.inp → ../inputs/unkekulisable-pyrrole.smi |
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- | rw-r--r-- | 14 | cdkdepict_006.opt |
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l | rwxrwxrwx | 35 | cdkdepict_007.inp → ../inputs/unkekulisable-pyrrole.smi |
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- | rw-r--r-- | 11 | cdkdepict_007.opt |
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l | rwxrwxrwx | 21 | cdkdepict_008.inp → ../inputs/pyrrole.smi |
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- | rw-r--r-- | 3 | cdkdepict_008.opt |
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l | rwxrwxrwx | 21 | cdkdepict_009.inp → ../inputs/pyrrole.smi |
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- | rw-r--r-- | 4 | cdkdepict_009.opt |
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l | rwxrwxrwx | 21 | cdkdepict_010.inp → ../inputs/pyrrole.smi |
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- | rw-r--r-- | 3 | cdkdepict_010.opt |
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- | rw-r--r-- | 7 | cdkdepict_011.opt |
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- | rwxr-xr-x | 149 | cdkdepict_012.sh |
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- | rwxr-xr-x | 156 | cdkdepict_013.sh |
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- | rw-r--r-- | 30 | cdkrecharge_001.opt |
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- | rwxr-xr-x | 131 | cdkrecharge_002.sh |
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- | rw-r--r-- | 32 | cdkrecharge_003.opt |
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- | rw-r--r-- | 32 | cdkrecharge_004.opt |
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- | rw-r--r-- | 23 | cdkrecharge_005.opt |
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l | rwxrwxrwx | 17 | cdkrecharge_006.inp → ../inputs/PF6.smi |
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- | rw-r--r-- | 81 | cdkrecharge_007.opt |
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l | rwxrwxrwx | 21 | cdkrecharge_008.inp → ../inputs/benzene.smi |
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- | rw-r--r-- | 7 | cdkrecharge_009.opt |
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- | rw-r--r-- | 20 | cdkrecharge_010.opt |
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- | rw-r--r-- | 15 | cdkrecharge_011.opt |
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l | rwxrwxrwx | 42 | cdkrecharge_012.inp → ../inputs/buggy-smiles-among-good-ones.smi |
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l | rwxrwxrwx | 25 | cdkrecharge_013.inp → ../inputs/not-a-smile.txt |
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l | rwxrwxrwx | 35 | cdkrecharge_014.inp → ../inputs/not-a-smile-ling-text.txt |
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l | rwxrwxrwx | 35 | cdkrecharge_015.inp → ../inputs/allcod-hal-2017-11-12.smi |
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- | rwxr-xr-x | 1,118 | cdkrecharge_016.sh |
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- | rwxr-xr-x | 154 | cdkrecharge_017.sh |
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l | rwxrwxrwx | 23 | cdkrecharge_018.inp → ../inputs/phosphate.smi |
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l | rwxrwxrwx | 40 | cdkrecharge_019.inp → ../inputs/false-positive-charge-on-F.smi |
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l | rwxrwxrwx | 28 | cdkrecharge_020.inp → ../inputs/1100753-allcod.smi |
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- | rw-r--r-- | 16 | cdkrecharge_020.opt |
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- | rw-r--r-- | 7 | cdksdf2inchi_001.opt |
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l | rwxrwxrwx | 25 | cdksdf2inchi_002.inp → ../inputs/2231955-mol.sdf |
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- | rw-r--r-- | 26 | cdksdf2inchi_002.opt |
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l | rwxrwxrwx | 21 | cdksdf2inchi_003.inp → ../inputs/8104502.sdf |
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- | rwxr-xr-x | 560 | cdksdf2inchi_004.sh |
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- | rwxr-xr-x | 522 | cdksdf2inchi_005.sh |
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l | rwxrwxrwx | 25 | cdksdf2inchi_006.inp → ../inputs/2231955-mol.sdf |
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- | rw-r--r-- | 7 | cdksdf2smiles_001.opt |
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l | rwxrwxrwx | 25 | cdksdf2smiles_002.inp → ../inputs/2231955-mol.sdf |
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- | rw-r--r-- | 26 | cdksdf2smiles_002.opt |
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l | rwxrwxrwx | 25 | cdksdf2smiles_003.inp → ../inputs/2231955-mol.sdf |
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l | rwxrwxrwx | 29 | cdksdf2smiles_004.inp → ../inputs/1502405-mdl2000.sdf |
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l | rwxrwxrwx | 29 | cdksdf2smiles_005.inp → ../inputs/1502405-mdl3000.sdf |
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- | rw-r--r-- | 16 | cdksdf2smiles_005.opt |
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l | rwxrwxrwx | 29 | cdksdf2smiles_006.inp → ../inputs/1502405-mdl2000.sdf |
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- | rw-r--r-- | 11 | cdksdf2smiles_006.opt |
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l | rwxrwxrwx | 29 | cdksdf2smiles_007.inp → ../inputs/1502405-mdl2000.sdf |
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- | rw-r--r-- | 38 | cdksdf2smiles_007.opt |
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l | rwxrwxrwx | 29 | cdksdf2smiles_008.inp → ../inputs/1502405-mdl2000.sdf |
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- | rw-r--r-- | 38 | cdksdf2smiles_008.opt |
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l | rwxrwxrwx | 29 | cdksdf2smiles_009.inp → ../inputs/1502405-mdl3000.sdf |
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- | rw-r--r-- | 33 | cdksdf2smiles_009.opt |
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l | rwxrwxrwx | 29 | cdksdf2smiles_010.inp → ../inputs/1502405-mdl3000.sdf |
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- | rw-r--r-- | 32 | cdksdf2smiles_010.opt |
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- | rwxr-xr-x | 180 | cml-to-smi_001.chk |
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l | rwxrwxrwx | 25 | cml-to-smi_001.inp → ../inputs/lg3130Isup4.cml |
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l | rwxrwxrwx | 25 | cml-to-smi_002.inp → ../inputs/ov31543sup6.cml |
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l | rwxrwxrwx | 27 | cml-to-smi_003.inp → ../inputs/gz3251IIIsup8.cml |
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l | rwxrwxrwx | 25 | cml-to-smi_004.inp → ../inputs/hb4048Isup4.cml |
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l | rwxrwxrwx | 25 | cml-to-smi_005.inp → ../inputs/2008src1195.cml |
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l | rwxrwxrwx | 25 | cml-to-smi_006.inp → ../inputs/sf3215Isup4.cml |
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l | rwxrwxrwx | 32 | cml-to-smi_007.inp → ../inputs/fp30801-BDHFIsup10.cml |
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- | rw-r--r-- | 1,183 | cml-to-smi_008.inp |
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- | rw-r--r-- | 115 | cml-to-smi_008.tst |
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l | rwxrwxrwx | 25 | cml-to-smi_009.inp → ../inputs/su5372Isup3.cml |
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- | rw-r--r-- | 125 | cml-to-smi_009.tst |
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- | rwxr-xr-x | 261 | opsin_001.sh |
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l | rwxrwxrwx | 21 | sdf-to-smi_001.inp → ../inputs/1000002.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_002.inp → ../inputs/1502692.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_003.inp → ../inputs/7208662.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_004.inp → ../inputs/2013664.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_005.inp → ../inputs/2203689.sdf |
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- | rw-r--r-- | 29 | sdf-to-smi_005.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_006.inp → ../inputs/1000002.sdf |
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- | rw-r--r-- | 35 | sdf-to-smi_006.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_007.inp → ../inputs/7208662.sdf |
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- | rw-r--r-- | 29 | sdf-to-smi_007.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_008.inp → ../inputs/2021432.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_009.inp → ../inputs/3500033.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_010.inp → ../inputs/2233778.sdf |
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- | rw-r--r-- | 392 | sdf-to-smi_010.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_011.inp → ../inputs/2000618.sdf |
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- | rw-r--r-- | 180 | sdf-to-smi_011.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_012.inp → ../inputs/5000192.sdf |
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- | rw-r--r-- | 7,599 | sdf-to-smi_013.inp |
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l | rwxrwxrwx | 21 | sdf-to-smi_014.inp → ../inputs/7117290.sdf |
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- | rw-r--r-- | 102 | sdf-to-smi_014.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_015.inp → ../inputs/2203689.sdf |
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- | rw-r--r-- | 56 | sdf-to-smi_015.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_016.inp → ../inputs/1000002.sdf |
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- | rw-r--r-- | 20 | sdf-to-smi_016.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_017.inp → ../inputs/2310478.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_018.inp → ../inputs/4339931.sdf |
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- | rw-r--r-- | 55 | sdf-to-smi_018.opt |
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l | rwxrwxrwx | 25 | sdf-to-smi_019.inp → ../inputs/2231955-mol.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_020.inp → ../inputs/7706455.sdf |
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- | rw-r--r-- | 55 | sdf-to-smi_020.opt |
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- | rw-r--r-- | 156 | sdf-to-smi_020.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_021.inp → ../inputs/2310803.sdf |
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- | rw-r--r-- | 55 | sdf-to-smi_021.opt |
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- | rw-r--r-- | 167 | sdf-to-smi_021.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_022.inp → ../inputs/2021951.sdf |
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- | rw-r--r-- | 55 | sdf-to-smi_022.opt |
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- | rw-r--r-- | 156 | sdf-to-smi_022.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_023.inp → ../inputs/1506453.sdf |
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- | rw-r--r-- | 55 | sdf-to-smi_023.opt |
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- | rw-r--r-- | 170 | sdf-to-smi_023.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_024.inp → ../inputs/7706455.sdf |
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- | rw-r--r-- | 87 | sdf-to-smi_024.opt |
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- | rw-r--r-- | 89 | sdf-to-smi_024.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_025.inp → ../inputs/4000901.sdf |
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- | rw-r--r-- | 53 | sdf-to-smi_025.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_026.inp → ../inputs/4022607.sdf |
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- | rw-r--r-- | 53 | sdf-to-smi_026.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_027.inp → ../inputs/1000128.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_028.inp → ../inputs/1512357.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_029.inp → ../inputs/2237105.sdf |
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- | rw-r--r-- | 32 | sdf-to-smi_029.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_030.inp → ../inputs/4302923.sdf |
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- | rw-r--r-- | 32 | sdf-to-smi_030.opt |
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- | rw-r--r-- | 107 | sdf-to-smi_030.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_031.inp → ../inputs/4072105.sdf |
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- | rw-r--r-- | 32 | sdf-to-smi_031.opt |
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- | rw-r--r-- | 205 | sdf-to-smi_031.tst |
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l | rwxrwxrwx | 21 | sdf-to-smi_032.inp → ../inputs/1000140.sdf |
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- | rw-r--r-- | 107 | sdf-to-smi_032.tst |
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- | rwxr-xr-x | 123 | sdf-to-smi_033.sh |
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l | rwxrwxrwx | 21 | sdf-to-smi_034.inp → ../inputs/1010305.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_035.inp → ../inputs/1010480.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_036.inp → ../inputs/1100299.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_037.inp → ../inputs/4301026.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_038.inp → ../inputs/2013980.sdf |
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l | rwxrwxrwx | 21 | sdf-to-smi_039.inp → ../inputs/3500033.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_039.opt |
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l | rwxrwxrwx | 25 | sdf-to-smi_040.inp → ../inputs/2231955-mol.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_040.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_041.inp → ../inputs/1502692.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_041.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_042.inp → ../inputs/1512357.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_042.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_043.inp → ../inputs/1100144.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_043.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_044.inp → ../inputs/3500033.sdf |
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- | rw-r--r-- | 30 | sdf-to-smi_044.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_045.inp → ../inputs/3500033.sdf |
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- | rw-r--r-- | 67 | sdf-to-smi_045.opt |
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l | rwxrwxrwx | 21 | sdf-to-smi_046.inp → ../inputs/3500033.sdf |
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- | rw-r--r-- | 80 | sdf-to-smi_046.opt |
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l | rwxrwxrwx | 28 | smi_canonicalise_001.inp → ../inputs/1100753-allcod.smi |
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- | rw-r--r-- | 21 | smi_canonicalise_001.opt |
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l | rwxrwxrwx | 27 | smi_canonicalise_002.inp → ../inputs/CHEMBL1229272.smi |
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- | rw-r--r-- | 21 | smi_canonicalise_002.opt |
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- | rw-r--r-- | 16 | smi_canonicalise_003.inp |
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- | rw-r--r-- | 21 | smi_canonicalise_003.opt |
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- | rw-r--r-- | 65 | smi_canonicalise_003.tst |
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- | rw-r--r-- | 65 | smi_canonicalise_004.inp |
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- | rw-r--r-- | 18 | smi_canonicalise_004.opt |
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- | rw-r--r-- | 93 | smi_canonicalise_005.inp |
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- | rw-r--r-- | 18 | smi_canonicalise_005.opt |
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- | rw-r--r-- | 41 | smi_canonicalise_006.inp |
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- | rw-r--r-- | 32 | smi_canonicalise_006.opt |
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- | rw-r--r-- | 133 | smi_canonicalise_007.inp |
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- | rw-r--r-- | 336 | smi_canonicalise_008.inp |
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- | rw-r--r-- | 573 | smi_canonicalise_008.tst |
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- | rw-r--r-- | 36 | smi_canonicalise_009.inp |
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- | rw-r--r-- | 337 | smi_canonicalise_010.inp |
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- | rw-r--r-- | 16 | smi_canonicalise_011.inp |
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- | rw-r--r-- | 267 | smi_canonicalise_012.inp |
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- | rw-r--r-- | 220 | smi_canonicalise_013.inp |
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- | rw-r--r-- | 72 | smi_canonicalise_014.inp |
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- | rw-r--r-- | 134 | smi_canonicalise_014.tst |
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- | rw-r--r-- | 27 | smi_canonicalise_015.inp |
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- | rw-r--r-- | 112 | smi_canonicalise_016.inp |
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- | rw-r--r-- | 131 | smi_canonicalise_016.tst |
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- | rw-r--r-- | 118 | smi_canonicalise_017.inp |
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- | rw-r--r-- | 138 | smi_canonicalise_017.tst |
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- | rw-r--r-- | 96 | smi_canonicalise_018.inp |
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- | rw-r--r-- | 104 | smi_canonicalise_018.tst |
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- | rw-r--r-- | 104 | smi_canonicalise_019.inp |
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- | rw-r--r-- | 66 | smi_canonicalise_019.tst |
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- | rw-r--r-- | 361 | smi_canonicalise_020.inp |
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- | rw-r--r-- | 295 | smi_canonicalise_020.tst |
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- | rw-r--r-- | 58 | smi_canonicalise_021.inp |
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- | rw-r--r-- | 85 | smi_canonicalise_021.tst |
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- | rw-r--r-- | 107 | smi_canonicalise_022.inp |
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- | rw-r--r-- | 74 | smi_canonicalise_022.tst |
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- | rw-r--r-- | 41 | smi_canonicalise_023.inp |
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- | rw-r--r-- | 11 | smi_canonicalise_023.opt |
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- | rw-r--r-- | 20 | smi_canonicalise_024.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_024.opt |
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- | rw-r--r-- | 19 | smi_canonicalise_025.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_025.opt |
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- | rw-r--r-- | 124 | smi_canonicalise_025.tst |
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- | rw-r--r-- | 214 | smi_canonicalise_026.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_026.opt |
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- | rw-r--r-- | 222 | smi_canonicalise_026.tst |
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- | rw-r--r-- | 16 | smi_canonicalise_027.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_027.opt |
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- | rw-r--r-- | 124 | smi_canonicalise_027.tst |
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- | rw-r--r-- | 26 | smi_canonicalise_028.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_028.opt |
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- | rw-r--r-- | 116 | smi_canonicalise_028.tst |
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- | rw-r--r-- | 21 | smi_canonicalise_029.inp |
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- | rw-r--r-- | 49 | smi_canonicalise_029.tst |
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- | rw-r--r-- | 578 | smi_canonicalise_030.inp |
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- | rw-r--r-- | 401 | smi_canonicalise_030.tst |
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- | rw-r--r-- | 269 | smi_canonicalise_031.inp |
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- | rw-r--r-- | 74 | smi_canonicalise_031.tst |
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- | rw-r--r-- | 107 | smi_canonicalise_032.inp |
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- | rw-r--r-- | 472 | smi_canonicalise_032.tst |
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- | rw-r--r-- | 79 | smi_canonicalise_033.inp |
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- | rwxr-xr-x | 557 | smi_canonicalise_034.sh |
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- | rwxr-xr-x | 188 | smi_canonicalise_035.sh |
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- | rw-r--r-- | 214 | smi_canonicalise_036.inp |
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- | rwxr-xr-x | 227 | smi_canonicalise_037.sh |
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- | rw-r--r-- | 893 | smi_canonicalise_038.inp |
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- | rw-r--r-- | 28 | smi_canonicalise_038.opt |
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- | rw-r--r-- | 48 | smi_canonicalise_038.tst |
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- | rw-r--r-- | 1,851 | smi_canonicalise_039.inp |
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- | rw-r--r-- | 893 | smi_canonicalise_040.inp |
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- | rw-r--r-- | 51 | smi_canonicalise_040.tst |
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l | rwxrwxrwx | 24 | smi_canonicalise_041.inp → smi_canonicalise_038.inp |
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- | rw-r--r-- | 114 | smi_canonicalise_041.tst |
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- | rw-r--r-- | 35 | smi_canonicalise_042.inp |
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- | rw-r--r-- | 11 | smi_canonicalise_042.opt |
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- | rw-r--r-- | 35 | smi_canonicalise_043.inp |
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- | rw-r--r-- | 39 | smi_canonicalise_043.opt |
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- | rw-r--r-- | 15 | smi_canonicalise_044.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_044.opt |
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- | rw-r--r-- | 17 | smi_canonicalise_045.inp |
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- | rw-r--r-- | 12 | smi_canonicalise_045.opt |
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- | rw-r--r-- | 57 | smi_canonicalise_046.inp |
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- | rw-r--r-- | 39 | smi_canonicalise_046.opt |
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- | rw-r--r-- | 153 | smi_canonicalise_046.tst |
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- | rw-r--r-- | 48 | smi_canonicalise_047.inp |
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- | rw-r--r-- | 39 | smi_canonicalise_047.opt |
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