PCQM4Mv2

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最新推荐文章于 2024-07-19 15:16:23 发布

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本文链接：https://blog.csdn.net/2201_75349501/article/details/133804573

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PCQM4Mv2是OGB的一个量化benchmark数据集。该数据集包含3378606个.xyz文件。所有的.xyz文件都集中在pcqm4m-v2-train.sdf文件里。

.sdf文件的部分内容如下：

/Volumes/PubChemQCDataBaseWork/pubchemqc2017database/xyz/00000000_00009999/0.xyz
 OpenBabel02162213453D

 30 32  0  0  1  0  0  0  0  0999 V2000
    4.9919   -5.2514    4.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -3.0257    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -3.9001    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372   -1.9217    2.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -2.7953    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.2252   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.8707   -3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.8350   -0.8455 C   0  0  0  0  0  3  0  0  0  0  0  0
    4.6658   -0.4760   -3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -4.0391    3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.7955    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.2104   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.5519    0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9134    0.7241   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    0.6404    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.0207   -3.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.1019    0.3172 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.2985    1.1457    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -5.0262    5.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -6.0746    3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -5.6247    3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -3.1010    4.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -4.6636    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168   -1.1395    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -2.7113    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.9004   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    1.2549   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528   -1.5789   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -1.1468   -3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -0.2303    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 24  1  0  0  0  0
  4  2  2  0  0  0  0
  5 11  2  0  0  0  0
  5  3  1  0  0  0  0
  6 26  1  0  0  0  0
  6 14  1  0  0  0  0
  7  6  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10  2  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12 14  2  0  0  0  0
 12  8  1  0  0  0  0
 13 30  1  1  0  0  0
 13 15  1  0  0  0  0
 13 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16  7  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 21  1  1  0  0  0  0
 23  3  1  0  0  0  0
 25  5  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
M  END
$$$$
/Volumes/PubChemQCDataBaseWork/pubchemqc2017database/xyz/00000000_00009999/1.xyz
 OpenBabel02162213453D

 34 34  0  0  0  0  0  0  0  0999 V2000
    7.0068    1.8970    3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.2257    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    2.1011    9.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -2.5350    5.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.6000    5.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    1.8190    7.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.2123    3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    0.7439    3.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.2729    6.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    1.0842    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.4611    5.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.8730    7.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.4763    5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    0.5626    2.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    0.8984    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.9658    8.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -1.5731    4.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466    1.3059    4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.7835    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    2.2170    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.2574    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.2156    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.2086    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.9714   10.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.0318    8.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.1641    9.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.3009    4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -2.0951    5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -2.9938    6.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    2.3628    5.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    2.7235    7.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.4677    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.3664    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.9814    7.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 14  1  0  0  0  0
  3 26  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  2  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10  1  1  0  0  0  0
 11 13  1  0  0  0  0
 11  5  2  0  0  0  0
 12 16  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 20  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  2  1  0  0  0  0
 25  3  1  0  0  0  0
 27  4  1  0  0  0  0
 30  5  1  0  0  0  0
 32  7  1  0  0  0  0
M  END
$$$$