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natelgrw
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AMAX

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adding descriptors

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  1. README.md +2 -0
  2. data/README.md +2 -2
  3. data/{amax1_dataset.csv → amax_dataset.csv} +2 -2
  4. data/compounds/README.md +167 -0
  5. data/compounds/comp.smi +2 -2
  6. data/compounds/comp_descriptors.csv +3 -0
  7. data/solvents/.DS_Store +0 -0
  8. data/solvents/README.md +167 -0
  9. data/solvents/solv_descriptors.csv +3 -0
  10. data/testing/amax_testing.csv +3 -0
  11. data/training/amax_training.csv +3 -0
  12. data/validation/amax_validation.csv +3 -0
README.md CHANGED
@@ -23,6 +23,8 @@ The AMAX dataset contains:
23
  - 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
25
 
 
 
26
  ## 📋 Data Sources Used
27
 
28
  Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
 
23
  - 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
25
 
26
+ Additionally, the AMAX dataset is divided into training, validation, and testing subsets in an 80:10:10 split.
27
+
28
  ## 📋 Data Sources Used
29
 
30
  Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
data/README.md CHANGED
@@ -1,6 +1,6 @@
1
- ## 📊 Table of AMAX-1 Column Descriptors
2
 
3
- Each data entry in the AMAX-1 dataset is comprised of 4 columns. Examples and descriptions are detailed below.
4
 
5
  | Column Index | Column Descriptor | Example | Data Type | Description |
6
  |--------------|-------------------|---------|-----------|-------------|
 
1
+ ## 📊 AMAX Column Descriptors
2
 
3
+ Each data entry in the AMAX dataset is comprised of 4 columns. Examples and descriptions are detailed below.
4
 
5
  | Column Index | Column Descriptor | Example | Data Type | Description |
6
  |--------------|-------------------|---------|-----------|-------------|
data/{amax1_dataset.csv → amax_dataset.csv} RENAMED
@@ -1,3 +1,3 @@
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- oid sha256:f23f558d51360d95517cf7ea58e9a29b86104e2c68b19d64429a7bfa4d3add2b
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- size 3587874
 
1
  version https://git-lfs.github.com/spec/v1
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+ oid sha256:02470ba6a689ceba2596a9166474b0b630743bf1cd23f2e220a4f915a97efd54
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+ size 3587678
data/compounds/README.md ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # ⌬ AMAX Compound Desciptors
2
+
3
+ Compound descriptors capture detailed structural, electronic, and topological features of the molecule, computed using RDKit.
4
+
5
+ ## Topological Descriptors
6
+
7
+ | Descriptor | Summary | Software Used |
8
+ |------------|---------|---------------|
9
+ | BalabanJ | Quantifies molecular complexity based on average distance connectivity and graph branching | RDKit |
10
+ | BertzCT | Calculates molecular complexity based on graph connectivity and atomic contributions | RDKit |
11
+ | Chi (0-4), Chi_n (1-4) Chi_v (1-4) | Connectivity indices reflecting molecular topology, branching, and size | RDKit |
12
+ | Ipc | Information content index representing structural complexity | RDKit |
13
+ | Kappa (1-3) | Shape indices describing molecular flexibility and overall geometry | RDKit |
14
+
15
+ ## Electronic Descriptors
16
+
17
+ | Descriptor | Summary | Software Used |
18
+ |------------|---------|---------------|
19
+ | MaxAbsEStateIndex | Maximum absolute E-state value in the molecule | RDKit |
20
+ | MaxAbsPartialCharge | Maximum absolute atomic partial charge | RDKit |
21
+ | MaxEStateIndex | Maximum E-state value in the molecule | RDKit |
22
+ | MaxPartialCharge | Highest partial charge in the molecule | RDKit |
23
+ | NumValenceElectrons | Total number of valence electrons in the molecule | RDKit |
24
+ | NumRadicalElectrons | Total number of unpaired electrons (radicals) | RDKit |
25
+ | HallKierAlpha | Atom-type electrotopological descriptor modeling polarity and hybridization | RDKit |
26
+
27
+ ## Surface Area Descriptors
28
+
29
+ | Descriptor | Summary | Software Used |
30
+ |------------|---------|---------------|
31
+ | EState_VSA (1-9) | Binned E-state values mapped over atomic surface areas | RDKit |
32
+ | LabuteASA | Approximate surface area calculated by Labute’s method | RDKit |
33
+ | PEOE_VSA (1-9) | Partial equalization of orbital electronegativities across molecular surface area bins | RDKit |
34
+ | SMR_VSA (1-9) | Molar refractivity contributions binned by surface area | RDKit |
35
+ | SlogP_VSA (1-12) | SlogP contributions mapped to molecular surface area bins | RDKit |
36
+ | TPSA | Topological polar surface area related to hydrogen bonding potential | RDKit |
37
+
38
+ ## Structural Descriptors
39
+
40
+ | Descriptor | Summary | Software Used |
41
+ |------------|---------|---------------|
42
+ | NumAliphaticCarbocycles | Aliphatic (non-aromatic) carbon-only rings | RDKit |
43
+ | NumAliphaticHeterocycles | Aliphatic rings with at least one heteroatom | RDKit |
44
+ | NumAliphaticRings | Number of rings without aromaticity | RDKit |
45
+ | NumAromaticCarbocycles | Number of aromatic rings with only carbon atoms | RDKit |
46
+ | NumAromaticHeterocycles | Aromatic rings containing heteroatoms | RDKit |
47
+ | NumAromaticRings | Number of rings with aromatic character | RDKit |
48
+ | NumSaturatedCarbocycles | Fully saturated carbon rings | RDKit |
49
+ | NumSaturatedHeterocycles | Fully saturated heteroatom rings | RDKit |
50
+ | NumSaturatedRings | Total saturated rings in the molecule | RDKit |
51
+ | FractionCSP | Fraction of sp3 hybridized carbons (aliphatic character) | RDKit |
52
+ | NumRotatableBonds | Number of freely rotatable single bonds | RDKit |
53
+ | NumHAcceptors | Number of hydrogen bond acceptors (e.g. O, N atoms) | RDKit |
54
+ | NumHDonors | Number of hydrogen bond donors (e.g. -OH, -NH) | RDKit |
55
+
56
+ ## Functional Group Descriptors
57
+
58
+ | Descriptor | Summary | Software Used |
59
+ |------------|---------|---------------|
60
+ | fr_Al_COO | Count of aliphatic carboxylic acid groups (-COOH) | RDKit |
61
+ | fr_Al_OH | Count of aliphatic alcohol groups (-OH) | RDKit |
62
+ | fr_Al_OH_noTert | Count of non-tertiary aliphatic alcohol groups | RDKit |
63
+ | fr_ArN | Count of aromatic amines | RDKit |
64
+ | fr_Ar_COO | Count of aromatic carboxylic acid groups | RDKit |
65
+ | fr_Ar_N | Count of aromatic nitrogen atoms (excluding amines) | RDKit |
66
+ | fr_Ar_NH | Count of aromatic amines (-NH- groups) | RDKit |
67
+ | fr_Ar_OH | Count of phenol groups (aromatic alcohols) | RDKit |
68
+ | fr_COO | Count of carboxylic acid groups (-COOH) | RDKit |
69
+ | fr_COO2 | Count of additional carboxylic acid groups (possibly duplicates) | RDKit |
70
+ | fr_C_O | Count of carbonyl groups (C=O) | RDKit |
71
+ | fr_C_O_noCOO | Count of carbonyls excluding carboxylic acids | RDKit |
72
+ | fr_C_S | Count of carbon-sulfur bonds | RDKit |
73
+ | fr_HOCCN | Count of hydroxyl connected to carbon connected to nitrogen | RDKit |
74
+ | fr_Imine | Count of imine groups (C=NH or C=NR) | RDKit |
75
+ | fr_NH0 | Count of nitrogen with zero attached hydrogens (e.g., quaternary) | RDKit |
76
+ | fr_NH1 | Count of nitrogen with one attached hydrogen | RDKit |
77
+ | fr_NH2 | Count of nitrogen with two attached hydrogens | RDKit |
78
+ | fr_N_O | Count of nitrogen-oxygen bonds | RDKit |
79
+ | fr_Ndealkylation1 | Count of first type N-dealkylation fragments | RDKit |
80
+ | fr_Ndealkylation2 | Count of second type N-dealkylation fragments | RDKit |
81
+ | fr_Nhpyrrole | Count of nitrogen atoms in pyrrole rings | RDKit |
82
+ | fr_SH | Count of thiol groups (-SH) | RDKit |
83
+ | fr_aldehyde | Count of aldehyde groups (-CHO) | RDKit |
84
+ | fr_alkyl_carbamate | Count of alkyl carbamate groups | RDKit |
85
+ | fr_alkyl_halide | Count of alkyl halide groups | RDKit |
86
+ | fr_allylic_oxid | Count of allylic oxidation sites | RDKit |
87
+ | fr_amide | Count of amide groups | RDKit |
88
+ | fr_amidine | Count of amidine groups | RDKit |
89
+ | fr_aniline | Count of aniline groups (aromatic amines) | RDKit |
90
+ | fr_aryl_methyl | Count of methyl groups attached to aromatic rings | RDKit |
91
+ | fr_azide | Count of azide groups (-N3) | RDKit |
92
+ | fr_azo | Count of azo groups (-N=N-) | RDKit |
93
+ | fr_barbitur | Count of barbituric acid-like groups | RDKit |
94
+ | fr_benzene | Count of benzene rings | RDKit |
95
+ | fr_benzodiazepine | Count of benzodiazepine rings | RDKit |
96
+ | fr_bicyclic | Count of bicyclic ring systems | RDKit |
97
+ | fr_diazo | Count of diazo groups | RDKit |
98
+ | fr_dihydropyridine | Count of dihydropyridine rings | RDKit |
99
+ | fr_epoxide | Count of epoxide rings | RDKit |
100
+ | fr_ester | Count of ester groups | RDKit |
101
+ | fr_ether | Count of ether groups | RDKit |
102
+ | fr_furan | Count of furan rings | RDKit |
103
+ | fr_guanido | Count of guanidine groups | RDKit |
104
+ | fr_halogen | Count of halogen atoms (F, Cl, Br, I) | RDKit |
105
+ | fr_hdrzine | Count of hydrazine groups | RDKit |
106
+ | fr_hdrzone | Count of hydrazone groups | RDKit |
107
+ | fr_imidazole | Count of imidazole rings | RDKit |
108
+ | fr_imid | Count of imide groups | RDKit |
109
+ | fr_isocyan | Count of isocyanate groups | RDKit |
110
+ | fr_isothiocyan | Count of isothiocyanate groups | RDKit |
111
+ | fr_ketone | Count of ketone groups | RDKit |
112
+ | fr_ketone_Topliss | Count of ketone groups (Topliss definition) | RDKit |
113
+ | fr_lactam | Count of lactam rings | RDKit |
114
+ | fr_lactone | Count of lactone rings | RDKit |
115
+ | fr_methoxy | Count of methoxy groups (-OCH3) | RDKit |
116
+ | fr_morpholine | Count of morpholine rings | RDKit |
117
+ | fr_nitrile | Count of nitrile groups (-C≡N) | RDKit |
118
+ | fr_nitro | Count of nitro groups (-NO2) | RDKit |
119
+ | fr_nitro_arom | Count of aromatic nitro groups | RDKit |
120
+ | fr_nitro_arom_nonortho | Count of non-ortho aromatic nitro groups | RDKit |
121
+ | fr_nitroso | Count of nitroso groups (-NO) | RDKit |
122
+ | fr_oxazole | Count of oxazole rings | RDKit |
123
+ | fr_oxime | Count of oxime groups (=NOH) | RDKit |
124
+ | fr_para_hydroxylation | Count of para hydroxylation sites | RDKit |
125
+ | fr_phenol | Count of phenol groups | RDKit |
126
+ | fr_phenol_noOrthoHbond | Count of phenols without ortho hydrogen bonding | RDKit |
127
+ | fr_phos_acid | Count of phosphoric acid groups | RDKit |
128
+ | fr_phos_ester | Count of phosphoric ester groups | RDKit |
129
+ | fr_piperdine | Count of piperidine rings | RDKit |
130
+ | fr_piperzine | Count of piperazine rings | RDKit |
131
+ | fr_priamide | Count of primary amides | RDKit |
132
+ | fr_prisulfonamd | Count of primary sulfonamides | RDKit |
133
+ | fr_pyridine | Count of pyridine rings | RDKit |
134
+ | fr_quatN | Count of quaternary nitrogen atoms | RDKit |
135
+ | fr_sulfide | Count of sulfide groups (thioethers) | RDKit |
136
+ | fr_sulfonamd | Count of sulfonamide groups | RDKit |
137
+ | fr_sulfone | Count of sulfone groups | RDKit |
138
+ | fr_term_acetylene | Count of terminal acetylene groups | RDKit |
139
+ | fr_tetrazole | Count of tetrazole rings | RDKit |
140
+ | fr_thiazole | Count of thiazole rings | RDKit |
141
+ | fr_thiocyan | Count of thiocyanate groups | RDKit |
142
+ | fr_thiophene | Count of thiophene rings | RDKit |
143
+ | fr_unbrch_alkane | Count of unbranched alkane chains | RDKit |
144
+ | fr_urea | Count of urea groups | RDKit |
145
+
146
+ ## Constitutional Descriptors
147
+
148
+ | Descriptor | Summary | Software Used |
149
+ |------------|---------|---------------|
150
+ | ExactMolWt | Monoisotopic molecular weight of the compound | RDKit |
151
+ | HeavyAtomCount | Number of non-hydrogen atoms in the molecule | RDKit |
152
+ | HeavyAtomMolWt | Molecular weight of non-hydrogen atoms only | RDKit |
153
+ | MolWt | Molecular weight based on average atomic masses | RDKit |
154
+ | NumHeteroatoms | Number of non-carbon and non-hydrogen atoms | RDKit |
155
+
156
+ ## Physiochemical Descriptors
157
+
158
+ | Descriptor | Summary | Software Used |
159
+ |------------|---------|---------------|
160
+ | MolLogP | Partition coefficient (logP) estimating hydrophobicity | RDKit |
161
+ | MolMR | Molar refractivity related to volume and polarizability | RDKit |
162
+
163
+ ## Fingerprint Descriptors
164
+
165
+ | Descriptor | Summary | Software Used |
166
+ |------------|---------|---------------|
167
+ | Morgan_Fingerprint | Circular fingerprints encoding molecular substructures up to a given radius, used for similarity and machine learning | RDKit |
data/compounds/comp.smi CHANGED
@@ -1,3 +1,3 @@
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- oid sha256:1c627437cf37a2e310ef130866b7959dc6b024ac02ab9f2a4ffa067892ba1cc7
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data/compounds/comp_descriptors.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
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+ size 75216122
data/solvents/.DS_Store ADDED
Binary file (6.15 kB). View file
 
data/solvents/README.md ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # 🧪 AMAX Solvent Desciptors
2
+
3
+ Compound descriptors capture detailed structural, electronic, and topological features of the molecule, computed using RDKit.
4
+
5
+ ## Topological Descriptors
6
+
7
+ | Descriptor | Summary | Software Used |
8
+ |------------|---------|---------------|
9
+ | BalabanJ | Quantifies molecular complexity based on average distance connectivity and graph branching | RDKit |
10
+ | BertzCT | Calculates molecular complexity based on graph connectivity and atomic contributions | RDKit |
11
+ | Chi (0-4), Chi_n (1-4) Chi_v (1-4) | Connectivity indices reflecting molecular topology, branching, and size | RDKit |
12
+ | Ipc | Information content index representing structural complexity | RDKit |
13
+ | Kappa (1-3) | Shape indices describing molecular flexibility and overall geometry | RDKit |
14
+
15
+ ## Electronic Descriptors
16
+
17
+ | Descriptor | Summary | Software Used |
18
+ |------------|---------|---------------|
19
+ | MaxAbsEStateIndex | Maximum absolute E-state value in the molecule | RDKit |
20
+ | MaxAbsPartialCharge | Maximum absolute atomic partial charge | RDKit |
21
+ | MaxEStateIndex | Maximum E-state value in the molecule | RDKit |
22
+ | MaxPartialCharge | Highest partial charge in the molecule | RDKit |
23
+ | NumValenceElectrons | Total number of valence electrons in the molecule | RDKit |
24
+ | NumRadicalElectrons | Total number of unpaired electrons (radicals) | RDKit |
25
+ | HallKierAlpha | Atom-type electrotopological descriptor modeling polarity and hybridization | RDKit |
26
+
27
+ ## Surface Area Descriptors
28
+
29
+ | Descriptor | Summary | Software Used |
30
+ |------------|---------|---------------|
31
+ | EState_VSA (1-9) | Binned E-state values mapped over atomic surface areas | RDKit |
32
+ | LabuteASA | Approximate surface area calculated by Labute’s method | RDKit |
33
+ | PEOE_VSA (1-9) | Partial equalization of orbital electronegativities across molecular surface area bins | RDKit |
34
+ | SMR_VSA (1-9) | Molar refractivity contributions binned by surface area | RDKit |
35
+ | SlogP_VSA (1-12) | SlogP contributions mapped to molecular surface area bins | RDKit |
36
+ | TPSA | Topological polar surface area related to hydrogen bonding potential | RDKit |
37
+
38
+ ## Structural Descriptors
39
+
40
+ | Descriptor | Summary | Software Used |
41
+ |------------|---------|---------------|
42
+ | NumAliphaticCarbocycles | Aliphatic (non-aromatic) carbon-only rings | RDKit |
43
+ | NumAliphaticHeterocycles | Aliphatic rings with at least one heteroatom | RDKit |
44
+ | NumAliphaticRings | Number of rings without aromaticity | RDKit |
45
+ | NumAromaticCarbocycles | Number of aromatic rings with only carbon atoms | RDKit |
46
+ | NumAromaticHeterocycles | Aromatic rings containing heteroatoms | RDKit |
47
+ | NumAromaticRings | Number of rings with aromatic character | RDKit |
48
+ | NumSaturatedCarbocycles | Fully saturated carbon rings | RDKit |
49
+ | NumSaturatedHeterocycles | Fully saturated heteroatom rings | RDKit |
50
+ | NumSaturatedRings | Total saturated rings in the molecule | RDKit |
51
+ | FractionCSP | Fraction of sp3 hybridized carbons (aliphatic character) | RDKit |
52
+ | NumRotatableBonds | Number of freely rotatable single bonds | RDKit |
53
+ | NumHAcceptors | Number of hydrogen bond acceptors (e.g. O, N atoms) | RDKit |
54
+ | NumHDonors | Number of hydrogen bond donors (e.g. -OH, -NH) | RDKit |
55
+
56
+ ## Functional Group Descriptors
57
+
58
+ | Descriptor | Summary | Software Used |
59
+ |------------|---------|---------------|
60
+ | fr_Al_COO | Count of aliphatic carboxylic acid groups (-COOH) | RDKit |
61
+ | fr_Al_OH | Count of aliphatic alcohol groups (-OH) | RDKit |
62
+ | fr_Al_OH_noTert | Count of non-tertiary aliphatic alcohol groups | RDKit |
63
+ | fr_ArN | Count of aromatic amines | RDKit |
64
+ | fr_Ar_COO | Count of aromatic carboxylic acid groups | RDKit |
65
+ | fr_Ar_N | Count of aromatic nitrogen atoms (excluding amines) | RDKit |
66
+ | fr_Ar_NH | Count of aromatic amines (-NH- groups) | RDKit |
67
+ | fr_Ar_OH | Count of phenol groups (aromatic alcohols) | RDKit |
68
+ | fr_COO | Count of carboxylic acid groups (-COOH) | RDKit |
69
+ | fr_COO2 | Count of additional carboxylic acid groups (possibly duplicates) | RDKit |
70
+ | fr_C_O | Count of carbonyl groups (C=O) | RDKit |
71
+ | fr_C_O_noCOO | Count of carbonyls excluding carboxylic acids | RDKit |
72
+ | fr_C_S | Count of carbon-sulfur bonds | RDKit |
73
+ | fr_HOCCN | Count of hydroxyl connected to carbon connected to nitrogen | RDKit |
74
+ | fr_Imine | Count of imine groups (C=NH or C=NR) | RDKit |
75
+ | fr_NH0 | Count of nitrogen with zero attached hydrogens (e.g., quaternary) | RDKit |
76
+ | fr_NH1 | Count of nitrogen with one attached hydrogen | RDKit |
77
+ | fr_NH2 | Count of nitrogen with two attached hydrogens | RDKit |
78
+ | fr_N_O | Count of nitrogen-oxygen bonds | RDKit |
79
+ | fr_Ndealkylation1 | Count of first type N-dealkylation fragments | RDKit |
80
+ | fr_Ndealkylation2 | Count of second type N-dealkylation fragments | RDKit |
81
+ | fr_Nhpyrrole | Count of nitrogen atoms in pyrrole rings | RDKit |
82
+ | fr_SH | Count of thiol groups (-SH) | RDKit |
83
+ | fr_aldehyde | Count of aldehyde groups (-CHO) | RDKit |
84
+ | fr_alkyl_carbamate | Count of alkyl carbamate groups | RDKit |
85
+ | fr_alkyl_halide | Count of alkyl halide groups | RDKit |
86
+ | fr_allylic_oxid | Count of allylic oxidation sites | RDKit |
87
+ | fr_amide | Count of amide groups | RDKit |
88
+ | fr_amidine | Count of amidine groups | RDKit |
89
+ | fr_aniline | Count of aniline groups (aromatic amines) | RDKit |
90
+ | fr_aryl_methyl | Count of methyl groups attached to aromatic rings | RDKit |
91
+ | fr_azide | Count of azide groups (-N3) | RDKit |
92
+ | fr_azo | Count of azo groups (-N=N-) | RDKit |
93
+ | fr_barbitur | Count of barbituric acid-like groups | RDKit |
94
+ | fr_benzene | Count of benzene rings | RDKit |
95
+ | fr_benzodiazepine | Count of benzodiazepine rings | RDKit |
96
+ | fr_bicyclic | Count of bicyclic ring systems | RDKit |
97
+ | fr_diazo | Count of diazo groups | RDKit |
98
+ | fr_dihydropyridine | Count of dihydropyridine rings | RDKit |
99
+ | fr_epoxide | Count of epoxide rings | RDKit |
100
+ | fr_ester | Count of ester groups | RDKit |
101
+ | fr_ether | Count of ether groups | RDKit |
102
+ | fr_furan | Count of furan rings | RDKit |
103
+ | fr_guanido | Count of guanidine groups | RDKit |
104
+ | fr_halogen | Count of halogen atoms (F, Cl, Br, I) | RDKit |
105
+ | fr_hdrzine | Count of hydrazine groups | RDKit |
106
+ | fr_hdrzone | Count of hydrazone groups | RDKit |
107
+ | fr_imidazole | Count of imidazole rings | RDKit |
108
+ | fr_imid | Count of imide groups | RDKit |
109
+ | fr_isocyan | Count of isocyanate groups | RDKit |
110
+ | fr_isothiocyan | Count of isothiocyanate groups | RDKit |
111
+ | fr_ketone | Count of ketone groups | RDKit |
112
+ | fr_ketone_Topliss | Count of ketone groups (Topliss definition) | RDKit |
113
+ | fr_lactam | Count of lactam rings | RDKit |
114
+ | fr_lactone | Count of lactone rings | RDKit |
115
+ | fr_methoxy | Count of methoxy groups (-OCH3) | RDKit |
116
+ | fr_morpholine | Count of morpholine rings | RDKit |
117
+ | fr_nitrile | Count of nitrile groups (-C≡N) | RDKit |
118
+ | fr_nitro | Count of nitro groups (-NO2) | RDKit |
119
+ | fr_nitro_arom | Count of aromatic nitro groups | RDKit |
120
+ | fr_nitro_arom_nonortho | Count of non-ortho aromatic nitro groups | RDKit |
121
+ | fr_nitroso | Count of nitroso groups (-NO) | RDKit |
122
+ | fr_oxazole | Count of oxazole rings | RDKit |
123
+ | fr_oxime | Count of oxime groups (=NOH) | RDKit |
124
+ | fr_para_hydroxylation | Count of para hydroxylation sites | RDKit |
125
+ | fr_phenol | Count of phenol groups | RDKit |
126
+ | fr_phenol_noOrthoHbond | Count of phenols without ortho hydrogen bonding | RDKit |
127
+ | fr_phos_acid | Count of phosphoric acid groups | RDKit |
128
+ | fr_phos_ester | Count of phosphoric ester groups | RDKit |
129
+ | fr_piperdine | Count of piperidine rings | RDKit |
130
+ | fr_piperzine | Count of piperazine rings | RDKit |
131
+ | fr_priamide | Count of primary amides | RDKit |
132
+ | fr_prisulfonamd | Count of primary sulfonamides | RDKit |
133
+ | fr_pyridine | Count of pyridine rings | RDKit |
134
+ | fr_quatN | Count of quaternary nitrogen atoms | RDKit |
135
+ | fr_sulfide | Count of sulfide groups (thioethers) | RDKit |
136
+ | fr_sulfonamd | Count of sulfonamide groups | RDKit |
137
+ | fr_sulfone | Count of sulfone groups | RDKit |
138
+ | fr_term_acetylene | Count of terminal acetylene groups | RDKit |
139
+ | fr_tetrazole | Count of tetrazole rings | RDKit |
140
+ | fr_thiazole | Count of thiazole rings | RDKit |
141
+ | fr_thiocyan | Count of thiocyanate groups | RDKit |
142
+ | fr_thiophene | Count of thiophene rings | RDKit |
143
+ | fr_unbrch_alkane | Count of unbranched alkane chains | RDKit |
144
+ | fr_urea | Count of urea groups | RDKit |
145
+
146
+ ## Constitutional Descriptors
147
+
148
+ | Descriptor | Summary | Software Used |
149
+ |------------|---------|---------------|
150
+ | ExactMolWt | Monoisotopic molecular weight of the compound | RDKit |
151
+ | HeavyAtomCount | Number of non-hydrogen atoms in the molecule | RDKit |
152
+ | HeavyAtomMolWt | Molecular weight of non-hydrogen atoms only | RDKit |
153
+ | MolWt | Molecular weight based on average atomic masses | RDKit |
154
+ | NumHeteroatoms | Number of non-carbon and non-hydrogen atoms | RDKit |
155
+
156
+ ## Physiochemical Descriptors
157
+
158
+ | Descriptor | Summary | Software Used |
159
+ |------------|---------|---------------|
160
+ | MolLogP | Partition coefficient (logP) estimating hydrophobicity | RDKit |
161
+ | MolMR | Molar refractivity related to volume and polarizability | RDKit |
162
+
163
+ ## Fingerprint Descriptors
164
+
165
+ | Descriptor | Summary | Software Used |
166
+ |------------|---------|---------------|
167
+ | Morgan_Fingerprint | Circular fingerprints encoding molecular substructures up to a given radius, used for similarity and machine learning | RDKit |
data/solvents/solv_descriptors.csv ADDED
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