# Load data
= Data.get_aa_rdkit()
df df.shape
(25, 106)
remove_hi_corr (df:pandas.core.frame.DataFrame, thr:float=0.98)
Remove highly correlated features in a dataframe given a pearson threshold
Type | Default | Details | |
---|---|---|---|
df | DataFrame | ||
thr | float | 0.98 | threshold |
remove_hi_corr
is a function to remove highly correlated features based on threshold of Pearson correlation between features.
preprocess (df:pandas.core.frame.DataFrame, thr:float=0.98)
Remove features with no variance, and highly correlated features based on threshold
This function is similar to remove_hi_corr
, but can additionaly remove features of zero variance (e.g., 1 across all samples)
removing columns: {'SlogP_VSA5', 'Chi4v', 'SMR_VSA1', 'Chi1v', 'VSA_EState6', 'Chi2v', 'Chi4n', 'NumHeteroatoms', 'VSA_EState10', 'Chi0v', 'Chi3v', 'RingCount', 'Chi3n', 'NumAromaticCarbocycles', 'NumAromaticRings', 'fr_NH2', 'SMR_VSA9', 'NOCount', 'Chi0n', 'Chi2n', 'Ipc', 'Chi1', 'NumHDonors', 'NumRotatableBonds', 'fr_SH', 'fr_Ar_N', 'Kappa1', 'VSA_EState2'}
(25, 78)
standardize (df)
Standardize features from a df
get_rdkit (SMILES)
Extract chemical features from SMILES Reference: https://greglandrum.github.io/rdkit-blog/posts/2022-12-23-descriptor-tutorial.html
get_rdkit_3d (SMILES)
Extract 3d features from SMILES
get_rdkit_all (SMILES)
Extract chemical features and 3d features from SMILES
get_rdkit_df (df, col, postprocess=True)
Extract rdkit features (including 3d) from SMILES in a df
Type | Default | Details | |
---|---|---|---|
df | |||
col | column of SMILES | ||
postprocess | bool | True | remove redundant columns and standardize features for dimension reduction |
Name | SMILES | MW | pKa1 | pKb2 | pKx3 | pl4 | H | VSC | P1 | P2 | SASA | NCISC | phospho | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
aa | ||||||||||||||
A | Alanine | C[C@@H](C(=O)O)N | 89.10 | 2.34 | 9.69 | NaN | 6.00 | 0.62 | 27.5 | 8.1 | 0.046 | 1.181 | 0.007187 | 0 |
C | Cysteine | C([C@@H](C(=O)O)N)S | 121.16 | 1.96 | 10.28 | 8.18 | 5.07 | 0.29 | 44.6 | 5.5 | 0.128 | 1.461 | -0.036610 | 0 |
D | Aspartic acid | C([C@@H](C(=O)O)N)C(=O)O | 133.11 | 1.88 | 9.60 | 3.65 | 2.77 | -0.90 | 40.0 | 13.0 | 0.105 | 1.587 | -0.023820 | 0 |
E | Glutamic acid | C(CC(=O)O)[C@@H](C(=O)O)N | 147.13 | 2.19 | 9.67 | 4.25 | 3.22 | -0.74 | 62.0 | 12.3 | 0.151 | 1.862 | 0.006802 | 0 |
F | Phenylalanine | c1ccc(cc1)C[C@@H](C(=O)O)N | 165.19 | 1.83 | 9.13 | NaN | 5.48 | 1.19 | 115.5 | 5.2 | 0.290 | 2.228 | 0.037552 | 0 |
removing columns: {'fr_HOCCN', 'NumAliphaticCarbocycles', 'fr_benzene', 'fr_ether', 'HeavyAtomCount', 'fr_sulfone', 'fr_benzodiazepine', 'Chi0', 'fr_diazo', 'fr_phenol_noOrthoHbond', 'fr_ketone_Topliss', 'fr_methoxy', 'fr_barbitur', 'SlogP_VSA9', 'fr_alkyl_carbamate', 'fr_prisulfonamd', 'fr_piperzine', 'fr_oxazole', 'NumSpiroAtoms', 'fr_amidine', 'NumSaturatedHeterocycles', 'fr_aniline', 'fr_nitro', 'fr_Ar_OH', 'fr_tetrazole', 'fr_term_acetylene', 'EState_VSA11', 'Asphericity', 'NumBridgeheadAtoms', 'fr_sulfonamd', 'fr_imide', 'fr_alkyl_halide', 'Eccentricity', 'fr_nitro_arom', 'fr_Ar_NH', 'SlogP_VSA6', 'fr_Ar_COO', 'PMI3', 'BCUT2D_MRHI', 'fr_phos_ester', 'fr_thiocyan', 'fr_phenol', 'PEOE_VSA5', 'fr_guanido', 'fr_nitroso', 'fr_pyridine', 'fr_Nhpyrrole', 'PEOE_VSA13', 'fr_nitro_arom_nonortho', 'fr_thiazole', 'fr_Ndealkylation2', 'MinAbsPartialCharge', 'fr_COO2', 'fr_C_S', 'fr_isocyan', 'fr_para_hydroxylation', 'NumSaturatedCarbocycles', 'SlogP_VSA10', 'MaxPartialCharge', 'fr_piperdine', 'MolMR', 'MaxEStateIndex', 'SMR_VSA8', 'NumSaturatedRings', 'ExactMolWt', 'SlogP_VSA7', 'fr_azide', 'VSA_EState1', 'SMR_VSA2', 'fr_N_O', 'fr_morpholine', 'fr_lactone', 'NumAmideBonds', 'Chi1n', 'NumRadicalElectrons', 'HeavyAtomMolWt', 'fr_ester', 'fr_aryl_methyl', 'NumValenceElectrons', 'fr_lactam', 'fr_hdrzone', 'NumAliphaticRings', 'fr_isothiocyan', 'fr_aldehyde', 'SlogP_VSA11', 'fr_Al_OH_noTert', 'fr_furan', 'fr_Imine', 'fr_thiophene', 'fr_halogen', 'fr_ketone', 'fr_nitrile', 'fr_urea', 'fr_COO', 'fr_allylic_oxid', 'SlogP_VSA12', 'fr_oxime', 'fr_dihydropyridine', 'fr_bicyclic', 'fr_quatN', 'fr_Ndealkylation1', 'fr_hdrzine', 'fr_amide', 'fr_phos_acid', 'LabuteASA', 'fr_ArN', 'fr_epoxide', 'fr_azo', 'fr_C_O_noCOO'}
MaxAbsEStateIndex | MinAbsEStateIndex | MinEStateIndex | qed | SPS | MolWt | MinPartialCharge | MaxAbsPartialCharge | FpDensityMorgan1 | FpDensityMorgan2 | FpDensityMorgan3 | BCUT2D_MWHI | BCUT2D_MWLOW | BCUT2D_CHGHI | BCUT2D_CHGLO | BCUT2D_LOGPHI | BCUT2D_LOGPLOW | BCUT2D_MRLOW | AvgIpc | BalabanJ | BertzCT | Chi0n | Chi0v | Chi1 | Chi1v | Chi2n | Chi2v | Chi3n | Chi3v | Chi4n | Chi4v | HallKierAlpha | Ipc | Kappa1 | Kappa2 | Kappa3 | PEOE_VSA1 | PEOE_VSA10 | PEOE_VSA11 | PEOE_VSA12 | PEOE_VSA14 | PEOE_VSA2 | PEOE_VSA3 | PEOE_VSA4 | PEOE_VSA6 | PEOE_VSA7 | PEOE_VSA8 | PEOE_VSA9 | SMR_VSA1 | SMR_VSA10 | SMR_VSA3 | SMR_VSA4 | SMR_VSA5 | SMR_VSA6 | SMR_VSA7 | SMR_VSA9 | SlogP_VSA1 | SlogP_VSA2 | SlogP_VSA3 | SlogP_VSA4 | SlogP_VSA5 | SlogP_VSA8 | TPSA | EState_VSA1 | EState_VSA10 | EState_VSA2 | EState_VSA3 | EState_VSA4 | EState_VSA5 | EState_VSA6 | EState_VSA7 | EState_VSA8 | EState_VSA9 | VSA_EState10 | VSA_EState2 | VSA_EState3 | VSA_EState4 | VSA_EState5 | VSA_EState6 | VSA_EState7 | VSA_EState8 | VSA_EState9 | FractionCSP3 | NHOHCount | NOCount | NumAliphaticHeterocycles | NumAromaticCarbocycles | NumAromaticHeterocycles | NumAromaticRings | NumAtomStereoCenters | NumHAcceptors | NumHDonors | NumHeteroatoms | NumHeterocycles | NumRotatableBonds | NumUnspecifiedAtomStereoCenters | Phi | RingCount | MolLogP | fr_Al_COO | fr_Al_OH | fr_Ar_N | fr_C_O | fr_NH0 | fr_NH1 | fr_NH2 | fr_SH | fr_imidazole | fr_priamide | fr_sulfide | fr_unbrch_alkane | PMI1 | PMI2 | NPR1 | NPR2 | RadiusOfGyration | InertialShapeFactor | SpherocityIndex | PBF | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
aa | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
A | -1.653421 | 1.218945 | 0.407753 | -0.383393 | -0.070345 | -1.523488 | 0.218275 | -0.295105 | 1.732180 | 0.163309 | -0.817665 | -0.499869 | 1.285550 | -1.467457 | 1.458879 | -1.415207 | 1.214409 | 0.211756 | -1.754483 | 0.043052 | -0.973979 | -1.382686 | -1.438146 | -1.515783 | -1.440361 | -1.230187 | -1.300764 | -1.439084 | -1.570092 | -1.388493 | -1.482399 | 0.679902 | -0.461287 | -1.513447 | -1.628479 | -1.085261 | -1.155559 | -0.108373 | -0.204124 | -0.369274 | -0.49494 | -0.703463 | -0.436044 | -0.294682 | -0.610807 | -0.323604 | -0.519292 | -0.559574 | -0.720505 | -0.884508 | -0.472899 | -0.470724 | -0.407536 | -0.605448 | -0.485993 | -0.294884 | -0.516452 | -1.182020 | -0.885043 | -0.43606 | -0.369628 | -0.204124 | -0.937243 | -0.507496 | -0.685714 | -0.919070 | -0.676422 | -0.649766 | 0.795835 | -0.41967 | -0.433404 | -0.720168 | -0.591258 | -0.273236 | -0.803514 | -0.755746 | -0.480442 | 0.328057 | -0.375438 | -0.557925 | 0.528008 | 0.147701 | 0.262537 | -0.871813 | -1.001380 | -0.204124 | -0.436436 | -0.294884 | -0.468521 | -0.204124 | -1.169369 | -1.071652 | -0.995871 | -0.369274 | -1.627907 | -0.345547 | -1.429769 | -0.527645 | -0.136324 | -0.294884 | -0.294884 | -0.278543 | -0.5 | -0.294884 | -0.468521 | -0.278543 | -0.204124 | -0.204124 | -0.294884 | -0.204124 | -0.369274 | -1.294800 | -1.086763 | 1.710287 | 1.057430 | -1.514798 | 1.952520 | 0.622167 | -1.068611 |
C | -1.058215 | -0.588000 | 0.372307 | -0.641865 | -0.138884 | -0.727067 | 0.223839 | -0.298132 | 1.732180 | 1.481227 | 0.144694 | 2.087159 | 1.226242 | -0.647880 | 0.750886 | -0.840574 | 0.097843 | 0.212757 | -0.746347 | 0.224912 | -0.830069 | -1.283447 | -0.789683 | -1.105289 | -0.739346 | -1.229714 | -0.910510 | -1.203322 | -0.627316 | -1.192588 | -0.932830 | 1.501608 | -0.446658 | -0.896460 | -0.678170 | -0.643082 | -1.155559 | -0.108373 | -0.204124 | -0.369274 | -0.49494 | -0.703463 | -0.436044 | 3.519760 | -0.610807 | -1.183887 | 0.479896 | -0.559574 | -0.720505 | 2.074303 | -0.472899 | -0.470724 | -1.339737 | 0.347385 | -0.485993 | -0.294884 | -0.516452 | -0.362747 | -0.885043 | -0.43606 | -1.348670 | -0.204124 | -0.937243 | -0.507496 | -0.685714 | 0.340914 | -0.676422 | -0.649766 | -0.461081 | -0.41967 | -0.433404 | 1.814270 | -0.591258 | 4.471846 | -0.773460 | -0.715632 | -0.432428 | 0.627853 | -0.406418 | -0.557925 | -0.586399 | 0.147701 | 0.262537 | -0.871813 | -1.001380 | -0.204124 | -0.436436 | -0.294884 | -0.468521 | -0.204124 | 0.369274 | 0.204124 | -0.340693 | -0.369274 | -0.913913 | -0.345547 | -0.381136 | -0.527645 | -0.252622 | -0.294884 | -0.294884 | -0.278543 | -0.5 | -0.294884 | -0.468521 | -0.278543 | 4.898979 | -0.204124 | -0.294884 | -0.204124 | -0.369274 | -0.445607 | -0.885625 | 1.398986 | -2.080741 | -0.970023 | -0.247854 | 0.617683 | -0.493157 |
D | -0.764466 | 0.554854 | 0.126078 | -0.376981 | -0.390192 | -0.430473 | 0.020085 | -0.187297 | -0.934412 | -1.234483 | -1.430075 | -0.498713 | 0.164778 | 0.367286 | 0.477445 | -0.549621 | -0.068528 | 0.163445 | -0.786486 | 0.837281 | -0.299788 | -0.699376 | -0.781138 | -0.452288 | -0.889874 | -0.729123 | -0.856980 | -0.828281 | -0.983399 | -0.697522 | -0.836277 | -0.564394 | -0.413573 | -0.384590 | -0.541137 | -0.049383 | 0.361655 | -0.108373 | -0.204124 | -0.369274 | 1.59114 | 1.045314 | -0.436044 | -0.294682 | -0.610807 | -1.183887 | -0.519292 | 0.503206 | 0.891789 | 0.514046 | -0.472899 | -0.470724 | -0.475247 | -0.605448 | -0.485993 | -0.294884 | -0.516452 | 0.395307 | 0.460872 | -0.43606 | -0.440742 | -0.204124 | 0.598074 | 1.839454 | 1.496307 | -0.919070 | -0.676422 | -0.649766 | -0.461081 | -0.41967 | -0.433404 | -0.720168 | 0.551782 | -0.273236 | 0.851629 | 1.545313 | -0.479802 | -2.778019 | -0.579061 | -1.011453 | -0.586399 | 0.147701 | -0.511839 | 0.075810 | 0.515863 | -0.204124 | -0.436436 | -0.294884 | -0.468521 | -0.204124 | 0.369274 | 0.204124 | 0.314485 | -0.369274 | -0.199918 | -0.345547 | -0.488347 | -0.527645 | -0.840051 | 3.391165 | -0.294884 | -0.278543 | 2.0 | -0.294884 | -0.468521 | -0.278543 | -0.204124 | -0.204124 | -0.294884 | -0.204124 | -0.369274 | -0.724059 | -0.459223 | -0.441549 | 0.454216 | -0.332705 | 0.426131 | 0.316338 | 0.080717 |
E | -0.283221 | -1.143984 | 0.235448 | -0.051582 | -0.406185 | -0.082096 | 0.010166 | -0.181902 | -1.147739 | -1.178571 | -0.695183 | -0.499329 | -0.234694 | 0.079421 | 0.211297 | -0.192113 | 0.282703 | 0.198998 | -0.128022 | 0.537040 | -0.188027 | -0.244654 | -0.343919 | -0.070791 | -0.440264 | -0.325853 | -0.499810 | -0.307581 | -0.483251 | -0.378888 | -0.538326 | -0.564394 | -0.362084 | 0.072438 | 0.151203 | 0.167940 | 0.361655 | -0.108373 | -0.204124 | -0.369274 | 1.59114 | 1.045314 | -0.436044 | -0.294682 | -0.610807 | -0.386092 | 0.595912 | -0.559574 | 0.891789 | 0.514046 | -0.472899 | -0.470724 | 0.389242 | -0.605448 | -0.485993 | -0.294884 | -0.516452 | 0.395307 | 0.460872 | -0.43606 | 0.467186 | -0.204124 | 0.598074 | 0.623216 | 1.496307 | 1.893493 | -0.676422 | -0.649766 | -0.461081 | -0.41967 | -0.433404 | -0.720168 | 0.551782 | -0.273236 | 0.893567 | 1.613114 | -0.403812 | -2.167840 | -0.495044 | -0.748801 | -0.586399 | 0.147701 | -0.047213 | 0.075810 | 0.515863 | -0.204124 | -0.436436 | -0.294884 | -0.468521 | -0.204124 | 0.369274 | 0.204124 | 0.314485 | -0.369274 | 0.514076 | -0.345547 | 0.179820 | -0.527645 | -0.336522 | 3.391165 | -0.294884 | -0.278543 | 2.0 | -0.294884 | -0.468521 | -0.278543 | -0.204124 | -0.204124 | -0.294884 | -0.204124 | -0.369274 | -0.504211 | -0.096004 | -0.699329 | 1.605206 | 0.070614 | 0.283217 | -0.128709 | -0.453659 |
F | 0.972596 | 0.063427 | 0.410788 | 1.908107 | -0.430173 | 0.366494 | 0.221306 | -0.296754 | -1.067741 | -0.675366 | 0.407155 | -0.499849 | -0.797782 | -0.066015 | -0.176843 | 0.187990 | -0.031139 | 0.208732 | 0.709990 | -1.382872 | 0.868077 | 0.606893 | 0.474852 | 0.815652 | 0.443627 | 0.587011 | 0.308700 | 0.885258 | 0.662504 | 1.008094 | 0.758631 | -1.151326 | 0.061031 | 0.001094 | 0.183568 | -0.709890 | -1.155559 | -0.108373 | -0.204124 | -0.369274 | -0.49494 | -0.703463 | -0.436044 | -0.294682 | 3.031045 | 0.305174 | -0.519292 | -0.559574 | -0.720505 | -0.884508 | -0.472899 | -0.470724 | -0.475247 | -0.605448 | 2.425426 | -0.294884 | -0.516452 | -1.182020 | 0.917400 | -0.43606 | -0.561977 | -0.204124 | -0.937243 | -0.507496 | -0.685714 | -0.919070 | 0.398435 | 0.177762 | -0.461081 | -0.41967 | 3.035370 | -0.720168 | -0.591258 | -0.273236 | -0.670919 | -0.571866 | 0.194649 | 0.335277 | 3.010028 | -0.229887 | -0.586399 | 0.147701 | -1.802466 | -0.871813 | -1.001380 | -0.204124 | 2.291288 | -0.294884 | 1.483651 | -0.204124 | -1.169369 | -1.071652 | -0.995871 | -0.369274 | -0.199918 | -0.345547 | -0.344734 | 1.356801 | 1.442027 | -0.294884 | -0.294884 | -0.278543 | -0.5 | -0.294884 | -0.468521 | -0.278543 | -0.204124 | -0.204124 | -0.294884 | -0.204124 | -0.369274 | -0.220806 | 0.390422 | -1.137341 | 0.320498 | 0.643196 | -0.162855 | -1.214938 | -0.971254 |
get_morgan (df:pandas.core.frame.DataFrame, col:str='SMILES', radius=3)
Get 2048 morgan fingerprint (binary feature) from smiles in a dataframe
Type | Default | Details | |
---|---|---|---|
df | DataFrame | a dataframe that contains smiles | |
col | str | SMILES | colname of smile |
radius | int | 3 |
morgan_0 | morgan_1 | morgan_2 | morgan_3 | morgan_4 | morgan_5 | morgan_6 | morgan_7 | morgan_8 | morgan_9 | morgan_10 | morgan_11 | morgan_12 | morgan_13 | morgan_14 | morgan_15 | morgan_16 | morgan_17 | morgan_18 | morgan_19 | morgan_20 | morgan_21 | morgan_22 | morgan_23 | morgan_24 | morgan_25 | morgan_26 | morgan_27 | morgan_28 | morgan_29 | morgan_30 | morgan_31 | morgan_32 | morgan_33 | morgan_34 | morgan_35 | morgan_36 | morgan_37 | morgan_38 | morgan_39 | morgan_40 | morgan_41 | morgan_42 | morgan_43 | morgan_44 | morgan_45 | morgan_46 | morgan_47 | morgan_48 | morgan_49 | morgan_50 | morgan_51 | morgan_52 | morgan_53 | morgan_54 | morgan_55 | morgan_56 | morgan_57 | morgan_58 | morgan_59 | morgan_60 | morgan_61 | morgan_62 | morgan_63 | morgan_64 | morgan_65 | morgan_66 | morgan_67 | morgan_68 | morgan_69 | morgan_70 | morgan_71 | morgan_72 | morgan_73 | morgan_74 | morgan_75 | morgan_76 | morgan_77 | morgan_78 | morgan_79 | morgan_80 | morgan_81 | morgan_82 | morgan_83 | morgan_84 | morgan_85 | morgan_86 | morgan_87 | morgan_88 | morgan_89 | morgan_90 | morgan_91 | morgan_92 | morgan_93 | morgan_94 | morgan_95 | morgan_96 | morgan_97 | morgan_98 | morgan_99 | morgan_100 | morgan_101 | morgan_102 | morgan_103 | morgan_104 | morgan_105 | morgan_106 | morgan_107 | morgan_108 | morgan_109 | morgan_110 | morgan_111 | morgan_112 | morgan_113 | morgan_114 | morgan_115 | morgan_116 | morgan_117 | morgan_118 | morgan_119 | morgan_120 | morgan_121 | morgan_122 | morgan_123 | morgan_124 | morgan_125 | morgan_126 | morgan_127 | morgan_128 | morgan_129 | morgan_130 | morgan_131 | morgan_132 | morgan_133 | morgan_134 | morgan_135 | morgan_136 | morgan_137 | morgan_138 | morgan_139 | morgan_140 | morgan_141 | morgan_142 | morgan_143 | morgan_144 | morgan_145 | morgan_146 | morgan_147 | morgan_148 | morgan_149 | morgan_150 | morgan_151 | morgan_152 | morgan_153 | morgan_154 | morgan_155 | morgan_156 | morgan_157 | morgan_158 | morgan_159 | morgan_160 | morgan_161 | morgan_162 | morgan_163 | morgan_164 | morgan_165 | morgan_166 | morgan_167 | morgan_168 | morgan_169 | morgan_170 | morgan_171 | morgan_172 | morgan_173 | morgan_174 | morgan_175 | morgan_176 | morgan_177 | morgan_178 | morgan_179 | morgan_180 | morgan_181 | morgan_182 | morgan_183 | morgan_184 | morgan_185 | morgan_186 | morgan_187 | morgan_188 | morgan_189 | morgan_190 | morgan_191 | morgan_192 | morgan_193 | morgan_194 | morgan_195 | morgan_196 | morgan_197 | morgan_198 | morgan_199 | morgan_200 | morgan_201 | morgan_202 | morgan_203 | morgan_204 | morgan_205 | morgan_206 | morgan_207 | morgan_208 | morgan_209 | morgan_210 | morgan_211 | morgan_212 | morgan_213 | morgan_214 | morgan_215 | morgan_216 | morgan_217 | morgan_218 | morgan_219 | morgan_220 | morgan_221 | morgan_222 | morgan_223 | morgan_224 | morgan_225 | morgan_226 | morgan_227 | morgan_228 | morgan_229 | morgan_230 | morgan_231 | morgan_232 | morgan_233 | morgan_234 | morgan_235 | morgan_236 | morgan_237 | morgan_238 | morgan_239 | morgan_240 | morgan_241 | morgan_242 | morgan_243 | morgan_244 | morgan_245 | morgan_246 | morgan_247 | morgan_248 | morgan_249 | morgan_250 | morgan_251 | morgan_252 | morgan_253 | morgan_254 | morgan_255 | morgan_256 | morgan_257 | morgan_258 | morgan_259 | morgan_260 | morgan_261 | morgan_262 | morgan_263 | morgan_264 | morgan_265 | morgan_266 | morgan_267 | morgan_268 | morgan_269 | morgan_270 | morgan_271 | morgan_272 | morgan_273 | morgan_274 | morgan_275 | morgan_276 | morgan_277 | morgan_278 | morgan_279 | morgan_280 | morgan_281 | morgan_282 | morgan_283 | morgan_284 | morgan_285 | morgan_286 | morgan_287 | morgan_288 | morgan_289 | morgan_290 | morgan_291 | morgan_292 | morgan_293 | morgan_294 | morgan_295 | morgan_296 | morgan_297 | morgan_298 | morgan_299 | morgan_300 | morgan_301 | morgan_302 | morgan_303 | morgan_304 | morgan_305 | morgan_306 | morgan_307 | morgan_308 | morgan_309 | morgan_310 | morgan_311 | morgan_312 | morgan_313 | morgan_314 | morgan_315 | 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morgan_1948 | morgan_1949 | morgan_1950 | morgan_1951 | morgan_1952 | morgan_1953 | morgan_1954 | morgan_1955 | morgan_1956 | morgan_1957 | morgan_1958 | morgan_1959 | morgan_1960 | morgan_1961 | morgan_1962 | morgan_1963 | morgan_1964 | morgan_1965 | morgan_1966 | morgan_1967 | morgan_1968 | morgan_1969 | morgan_1970 | morgan_1971 | morgan_1972 | morgan_1973 | morgan_1974 | morgan_1975 | morgan_1976 | morgan_1977 | morgan_1978 | morgan_1979 | morgan_1980 | morgan_1981 | morgan_1982 | morgan_1983 | morgan_1984 | morgan_1985 | morgan_1986 | morgan_1987 | morgan_1988 | morgan_1989 | morgan_1990 | morgan_1991 | morgan_1992 | morgan_1993 | morgan_1994 | morgan_1995 | morgan_1996 | morgan_1997 | morgan_1998 | morgan_1999 | morgan_2000 | morgan_2001 | morgan_2002 | morgan_2003 | morgan_2004 | morgan_2005 | morgan_2006 | morgan_2007 | morgan_2008 | morgan_2009 | morgan_2010 | morgan_2011 | morgan_2012 | morgan_2013 | morgan_2014 | morgan_2015 | morgan_2016 | morgan_2017 | morgan_2018 | morgan_2019 | morgan_2020 | morgan_2021 | morgan_2022 | morgan_2023 | morgan_2024 | morgan_2025 | morgan_2026 | morgan_2027 | morgan_2028 | morgan_2029 | morgan_2030 | morgan_2031 | morgan_2032 | morgan_2033 | morgan_2034 | morgan_2035 | morgan_2036 | morgan_2037 | morgan_2038 | morgan_2039 | morgan_2040 | morgan_2041 | morgan_2042 | morgan_2043 | morgan_2044 | morgan_2045 | morgan_2046 | morgan_2047 | |
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A | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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5 rows × 2048 columns
get_esm (df:pandas.core.frame.DataFrame, col:str='sequence', model_name:str='esm2_t33_650M_UR50D')
Extract esmfold2 embeddings from protein sequence in a dataframe
Type | Default | Details | |
---|---|---|---|
df | DataFrame | a dataframe that contains amino acid sequence | |
col | str | sequence | colname of amino acid sequence |
model_name | str | esm2_t33_650M_UR50D | Name of the ESM model to use for the embeddings. |
ESM2 model is trained on UniRef sequence. The default model in the function is esm2_t33_650M_UR50D, which is trained on UniRef50.
Uncheck below to use:
get_t5 (df:pandas.core.frame.DataFrame, col:str='sequence')
Extract ProtT5-XL-uniref50 embeddings from protein sequence in a dataframe
XL-uniref50 model is a t5-3b model trained on Uniref50 Dataset.
Uncheck below to use:
get_t5_bfd (df:pandas.core.frame.DataFrame, col:str='sequence')
Extract ProtT5-XL-BFD embeddings from protein sequence in a dataframe
XL-BFD model is a t5-3b model trained on Big Fantastic Database(BFD).
Uncheck below to use:
reduce_feature (df:pandas.core.frame.DataFrame, method:str='pca', complexity:int=20, n:int=2, load:str=None, save:str=None, seed:int=123, **kwargs)
Reduce the dimensionality given a dataframe of values
Type | Default | Details | |
---|---|---|---|
df | DataFrame | ||
method | str | pca | dimensionality reduction method, accept both capital and lower case |
complexity | int | 20 | None for PCA; perfplexity for TSNE, recommend: 30; n_neigbors for UMAP, recommend: 15 |
n | int | 2 | n_components |
load | str | None | load a previous model, e.g. model.pkl |
save | str | None | pkl file to be saved, e.g. pca_model.pkl |
seed | int | 123 | seed for random_state |
kwargs | VAR_KEYWORD |
A very common way to reduce feature number is to use dimensionality reduction method. reduce_feature
is a dimensionality reduction function that can apply three dimensionality reduction methods: PCA, UMAP, TSNE. The later two is non-linear transformation, and PCA is linear transformation. Therefore, for plotting purpose, it is good to use UMAP/TSNE, by setting n (n_components) to 2 for 2d plot; for featuring purpose, it is good to use PCA, and set n to values to a rational values, like 64, 128 etc.
# Load data
df = Data.get_aa_rdkit()
# Use PCA to reduce dimension; reduce the number of features to 20
reduce_feature(df,'pca',n=20).head()
PCA1 | PCA2 | PCA3 | PCA4 | PCA5 | PCA6 | PCA7 | PCA8 | PCA9 | PCA10 | PCA11 | PCA12 | PCA13 | PCA14 | PCA15 | PCA16 | PCA17 | PCA18 | PCA19 | PCA20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
aa | ||||||||||||||||||||
A | -463.014948 | -79.180061 | -8.957621 | -13.455810 | 1.334975 | 0.996915 | -6.228205 | -2.573987 | 0.637178 | 1.904173 | -1.165818 | 5.803809 | -3.519867 | 1.620306 | -3.686674 | -1.070729 | -1.044587 | -2.245493 | -0.023173 | 2.143434 |
C | -446.251885 | -52.851228 | 1.200874 | 0.469406 | -16.721236 | 12.310611 | 5.623647 | 17.543569 | 6.290376 | -4.818617 | 0.871101 | -1.274344 | 3.983329 | -6.019231 | -5.866159 | -0.339787 | -3.342606 | 0.934348 | -0.335121 | -0.045040 |
D | -407.721016 | 9.532878 | 10.375789 | -21.871983 | -3.757091 | -2.804468 | 3.684495 | -8.257556 | 0.885011 | 4.454468 | 4.085862 | 3.059634 | 3.463971 | 2.626308 | 1.260286 | -3.054156 | -1.823627 | 4.300302 | -2.407938 | 1.076088 |
E | -355.786380 | 21.077202 | 11.870110 | -10.861780 | 4.869825 | -3.906521 | -2.281413 | -2.893303 | 8.997722 | 3.828554 | 2.004998 | -1.002484 | 9.471326 | -1.945113 | 3.684237 | 2.119809 | 0.362597 | -1.166347 | -3.604024 | -0.752169 |
F | 69.598210 | 74.375112 | -68.407808 | 2.572185 | 6.659703 | 16.787547 | 10.585299 | -1.588954 | -10.532959 | -2.643261 | -7.012191 | 4.522682 | 4.779671 | 0.908865 | -0.218389 | 1.152286 | 0.560021 | 1.736196 | 0.152801 | -0.567469 |