1.1 Fingerprint_recreate_Dataframe_with_oxi_fingerprint-checkpoint


We recreate the Pandas dataFrame with the oxidation number fingerprints added in


In [1]:
import pandas as pd
import numpy as np


/usr/local/lib/python2.7/site-packages/matplotlib/font_manager.py:273: UserWarning: Matplotlib is building the font cache using fc-list. This may take a moment.
  warnings.warn('Matplotlib is building the font cache using fc-list. This may take a moment.')

In [6]:
Df_old=pd.read_csv("../data/FingerPrint_lt50_old.csv",sep='\t',index_col=0)

In [8]:
finger_new=np.loadtxt("../data/finger_all.npz")

In [9]:
Formulas=Df_old["Formula"].values

In [17]:
Df_new=pd.DataFrame()

In [18]:
Df_new["Formula"]=Formulas

In [19]:
for i in range(1,101):
    Df_new["Ones_"+str(i)]=finger_new[:,i-1]

In [20]:
for i in range(1,101):
    Df_new["Z_"+str(i)]=finger_new[:,99+i]

In [21]:
for i in range(1,101):
    Df_new["Chi_"+str(i)]=finger_new[:,199+i]

In [22]:
for i in range(1,101):
    Df_new["Oxi_"+str(i)]=finger_new[:,299+i]

In [23]:
Df_new


Out[23]:
Formula Ones_1 Ones_2 Ones_3 Ones_4 Ones_5 Ones_6 Ones_7 Ones_8 Ones_9 ... Oxi_91 Oxi_92 Oxi_93 Oxi_94 Oxi_95 Oxi_96 Oxi_97 Oxi_98 Oxi_99 Oxi_100
0 Nb1 Ag1 O3 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.012953 -0.095604 -0.104102 -0.183833 -0.356473 -0.505818 -0.536482 -0.473015 -0.425665 -0.483642
1 Li2 Ag6 O4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.097331 -0.222620 -0.219186 -0.149412 -0.046637 0.069006 0.131393 0.098103 -0.040059 -0.296037
2 Cs2 Ag2 Cl4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.136590 0.131849 -0.020244 -0.112980 -0.003839 0.224747 0.338938 0.204959 -0.099369 -0.436527
3 Ag2 Hg1 I4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.055794 -0.147931 -0.240709 -0.256481 -0.141461 0.054555 0.253675 0.414680 0.427099 0.152495
4 Ag2 C2 O6 -1.0 -1.0 -1.0 -0.999999 -0.99997 -0.999462 -0.993801 -0.954192 -0.782973 ... -0.153798 -0.262954 -0.317802 -0.218989 0.012370 0.284588 0.437742 0.290560 -0.120417 -0.541639
5 Rb2 Ag2 O4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -0.999999 -0.999969 -0.999439 ... -0.126014 -0.151045 -0.176561 -0.183332 -0.155479 -0.110153 -0.069901 -0.061919 -0.142277 -0.346338
6 Ag6 P2 O8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -0.999999 -0.999981 -0.999657 -0.996044 ... -0.169199 0.099231 0.335480 0.308759 0.030325 -0.279899 -0.438417 -0.401847 -0.278639 -0.277642
7 Ce2 Ag2 Ge2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.023732 -0.155857 -0.369350 -0.424951 -0.327968 -0.233897 -0.207799 -0.263972 -0.432293 -0.668665
8 Nd1 Ag2 Ge2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.172294 -0.053699 -0.245109 -0.324073 -0.314369 -0.268851 -0.257147 -0.317114 -0.449078 -0.637355
9 Er2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.094830 0.002429 -0.115164 -0.212334 -0.197557 -0.094967 -0.033555 -0.075462 -0.218271 -0.447309
10 Y2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.092603 0.001394 -0.118347 -0.223863 -0.225185 -0.131741 -0.047274 -0.046585 -0.174492 -0.423866
11 Tb2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.138525 0.094234 -0.048024 -0.193041 -0.205930 -0.099180 -0.008906 -0.028248 -0.185906 -0.453498
12 Dy2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.094509 0.007867 -0.109341 -0.217297 -0.212789 -0.101893 -0.010047 -0.027513 -0.184302 -0.452379
13 Sc1 Ag1 Se2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.125498 -0.016055 -0.092187 -0.209345 -0.353956 -0.414372 -0.324224 -0.200010 -0.208138 -0.374495
14 Mn2 Ag2 O6 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.114088 -0.101304 -0.108318 -0.046128 0.071205 0.125446 0.072578 -0.032203 -0.187471 -0.432527
15 Fe2 Ag2 S4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.254982 -0.170021 -0.069784 0.007317 0.056390 0.070465 0.032945 -0.099104 -0.322173 -0.568119
16 Ni2 Ag2 O4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.186530 0.044633 -0.087931 -0.137464 -0.062074 0.096136 0.194999 0.117656 -0.124164 -0.438565
17 Cs4 Ag2 F8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999999 -0.999985 ... 0.100013 0.047081 -0.133143 -0.275172 -0.282948 -0.194057 -0.070062 0.041748 0.050285 -0.134336
18 Ga2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.074770 -0.062712 -0.050026 -0.023438 -0.030204 -0.122402 -0.223443 -0.247680 -0.251111 -0.352216
19 Tm1 Ag1 Te2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.265198 0.012877 -0.111363 -0.205344 -0.296251 -0.311701 -0.257816 -0.252592 -0.372598 -0.577296
20 Al2 Ag2 S4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.130370 -0.116595 -0.056230 0.010212 0.062317 0.082681 0.038625 -0.116340 -0.358743 -0.605354
21 Ho4 Ag4 Se8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.204248 -0.201571 -0.088921 -0.000822 -0.007427 -0.059149 -0.074430 -0.056947 -0.102452 -0.291289
22 Al2 Ag2 Se4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.164607 -0.081491 -0.014411 -0.010532 -0.017613 -0.010906 -0.027931 -0.137047 -0.345363 -0.584708
23 In2 Ag2 S4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.004542 0.028574 -0.004272 -0.041931 -0.074954 -0.165234 -0.272275 -0.290520 -0.256361 -0.326683
24 Ca2 Ag2 Bi2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.087369 0.024999 -0.001813 -0.160269 -0.312975 -0.326933 -0.220564 -0.163185 -0.293807 -0.563773
25 Al2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.107602 -0.038037 0.016078 0.031019 -0.012520 -0.129936 -0.232206 -0.241253 -0.232563 -0.337936
26 Ga2 Ag2 S4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.251949 -0.169724 -0.057423 0.030246 0.064512 0.051837 0.003836 -0.124495 -0.346240 -0.593486
27 In2 Ag2 Se4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.035379 0.003534 0.003220 0.000678 -0.026999 -0.121383 -0.215214 -0.243725 -0.266523 -0.379033
28 In2 Ag2 Te4 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.009200 0.050787 0.020220 -0.044481 -0.078361 -0.137078 -0.240770 -0.300446 -0.305385 -0.381269
29 Re1 Ag2 Cl6 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... -0.002666 0.019836 -0.054565 -0.148197 -0.169206 -0.120282 -0.058949 -0.052233 -0.161075 -0.387768
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
14692 Mg4 Co4 O8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.097256 -0.068058 -0.021420 0.048453 0.136835 0.193862 0.152285 0.012963 -0.176445 -0.404339
14693 Zn2 Co8 O18 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999992 -0.999851 ... 0.062926 0.054848 -0.057137 -0.162832 -0.173926 -0.101826 -0.004000 0.041270 -0.048607 -0.293115
14694 Mg6 Co12 O24 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.060473 -0.081090 -0.108592 -0.058301 0.011560 0.015067 0.059963 0.258327 0.422320 0.256290
14695 Zn2 Co2 F10 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999992 ... 0.050637 0.083787 0.009666 -0.101601 -0.146408 -0.122981 -0.078594 -0.050743 -0.096283 -0.276821
14696 Mg2 Co2 F10 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... 0.046343 0.071876 -0.014348 -0.129703 -0.158497 -0.109785 -0.049819 -0.025685 -0.089202 -0.284873
14697 Zn2 Co3 O8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.099513 0.163087 0.239956 0.332156 0.382593 0.324810 0.157373 -0.063460 -0.297669 -0.534616
14698 Zn4 Co12 O28 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999992 -0.999851 ... -0.110496 -0.103449 -0.103314 -0.137976 -0.148136 -0.076191 0.053100 0.158419 0.141190 -0.074670
14699 Y4 Co12 O24 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999997 ... 0.211319 0.194209 0.126872 0.036474 -0.032854 -0.071350 -0.082167 -0.067689 -0.095665 -0.265420
14700 Mg6 Co4 O14 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.187178 -0.264669 -0.288143 -0.275207 -0.248314 -0.204422 -0.111698 0.035992 0.138581 0.027904
14701 Zn4 Co4 O8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.196951 -0.133171 -0.049331 0.031254 0.061213 0.038823 0.010181 -0.017612 -0.109002 -0.321390
14702 Co2 Ge4 O12 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999999 -0.999981 ... 0.105000 0.025878 -0.058537 -0.106575 -0.108901 -0.093065 -0.084819 -0.100586 -0.178214 -0.362218
14703 Mg2 Co4 S10 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... 0.070079 -0.041872 -0.127724 -0.149574 -0.121015 -0.098686 -0.107164 -0.125135 -0.177506 -0.340068
14704 Mg4 Co12 O28 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999992 -0.999854 ... -0.140048 -0.136011 -0.117512 -0.100078 -0.054800 0.027490 0.096623 0.095005 -0.011643 -0.240511
14705 Mg2 Co2 F8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.316120 -0.551759 -0.535712 -0.396179 -0.272209 -0.192026 -0.088737 0.038111 0.054508 -0.144569
14706 Co4 Ge8 O24 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999999 -0.999970 ... -0.024447 -0.003066 0.043763 0.069796 0.066796 0.049476 0.002850 -0.094704 -0.254133 -0.475031
14707 Zn1 Co1 F6 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999999 -0.999980 ... -0.072007 -0.157694 -0.181065 -0.128946 -0.071684 -0.071132 -0.098650 -0.126211 -0.214420 -0.421762
14708 Y4 Co4 O14 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.433509 -0.502270 -0.366737 -0.039835 0.252059 0.281509 0.075040 -0.159178 -0.313525 -0.455372
14709 Mg2 Co4 O10 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999992 -0.999861 ... 0.076541 0.170345 0.218389 0.225926 0.188117 0.087082 -0.043076 -0.153321 -0.269187 -0.444921
14710 Zn6 Co12 O24 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.063198 -0.075556 -0.115206 -0.065870 0.035795 0.077352 0.117447 0.249662 0.334673 0.149305
14711 Zn1 Co2 N2 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999999 -0.999978 ... 0.112815 -0.012835 -0.004501 0.222941 0.466773 0.496862 0.312674 0.070778 -0.165313 -0.439709
14712 Zn2 Co9 O13 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.110032 -0.186273 -0.207978 -0.205349 -0.185673 -0.133768 -0.064849 -0.013943 -0.036249 -0.207754
14713 Mg2 Co9 O13 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.099020 -0.168960 -0.198626 -0.211347 -0.204944 -0.159274 -0.094727 -0.048840 -0.067057 -0.221951
14714 Mg4 Co4 F20 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... 0.171924 0.183188 0.125532 0.079772 0.079015 0.066243 -0.012096 -0.130796 -0.263723 -0.443596
14715 Zn4 Co4 F20 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999999 ... 0.143651 0.152907 0.113571 0.078876 0.082384 0.071181 -0.011788 -0.134240 -0.259722 -0.425985
14716 Zn2 Co4 O8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.101811 -0.134269 -0.157509 -0.072832 0.060945 0.122826 0.162734 0.268541 0.322844 0.129909
14717 Zn4 Co4 O10 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999994 ... -0.125050 -0.088714 -0.036937 0.006533 0.041559 0.077628 0.117529 0.115575 -0.015155 -0.293734
14718 Zn4 Co8 O16 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.130113 -0.197714 -0.195184 -0.152246 -0.093509 -0.034368 0.004830 -0.012721 -0.137132 -0.375700
14719 Y6 Co6 O18 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -0.999995 ... -0.255931 -0.100716 0.051757 0.090216 0.035229 -0.015998 -0.018845 0.003254 -0.030406 -0.213019
14720 Y1 Co1 F5 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -0.999991 -0.999847 ... 0.038234 -0.001048 -0.059937 -0.164145 -0.234274 -0.174134 -0.030622 0.048302 -0.040642 -0.288015
14721 Mg1 Co4 S8 -1.0 -1.0 -1.0 -1.000000 -1.00000 -1.000000 -1.000000 -1.000000 -1.000000 ... -0.156109 0.044663 0.144732 0.126010 0.074321 0.062967 0.068315 0.011240 -0.155224 -0.415403

14722 rows × 401 columns


In [25]:
Df_new.to_csv("../data/FingerPrint_lt50.csv",sep='\t')