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ReTiNA

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adding chemical descriptors

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  1. .DS_Store +0 -0
  2. README.md +4 -1
  3. data/.DS_Store +0 -0
  4. data/README.md +1 -1
  5. data/compounds/README.md +155 -0
  6. data/compounds/comp.smi +2 -2
  7. data/solvents/README.md +155 -0
  8. data/solvents/solv_descriptors.csv +3 -0
  9. data/testing/retina_testing.csv +3 -0
  10. data/validation/retina_validation.csv +3 -0
.DS_Store ADDED
Binary file (6.15 kB). View file
 
README.md CHANGED
@@ -20,8 +20,9 @@ ReTiNA is designed for use in:
20
 
21
  The ReTiNA dataset contains:
22
 
23
- - 4,359,188 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature
 
25
 
26
  91 distinct LC-MS setup environments are used in ReTiNA. Each environment consists of:
27
 
@@ -32,6 +33,8 @@ The ReTiNA dataset contains:
32
  - The mobile phase flow rate, measured in mL/min
33
  - The column temperature, measured in degrees Celsius
34
 
 
 
35
  ## 📋 Data Sources Used
36
 
37
  Detailed information on the data sources comprising ReTiNA can be found in the data folder.
 
20
 
21
  The ReTiNA dataset contains:
22
 
23
+ - 4,358,475 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature
25
+ - 160 calculated chemical descriptors for 641,647 unique compounds and 6 unique solvents
26
 
27
  91 distinct LC-MS setup environments are used in ReTiNA. Each environment consists of:
28
 
 
33
  - The mobile phase flow rate, measured in mL/min
34
  - The column temperature, measured in degrees Celsius
35
 
36
+ Additionally, the ReTiNA dataset is divided into training, validation, and testing subsets in an 80:10:10 split.
37
+
38
  ## 📋 Data Sources Used
39
 
40
  Detailed information on the data sources comprising ReTiNA can be found in the data folder.
data/.DS_Store ADDED
Binary file (6.15 kB). View file
 
data/README.md CHANGED
@@ -1,4 +1,4 @@
1
- ## 📊 Table of ReTiNA-1 Column Descriptors
2
 
3
  Each data entry in the ReTiNA-1 dataset is comprised of 7 columns. Examples and descriptions are detailed below. Note that all dictionary, list, and tuple representations are encoded as strings in the retina1_dataset.csv file, and will need to be converted via ```ast.literal_eval()``` for processing.
4
 
 
1
+ ## 📊 ReTiNA Column Descriptors
2
 
3
  Each data entry in the ReTiNA-1 dataset is comprised of 7 columns. Examples and descriptions are detailed below. Note that all dictionary, list, and tuple representations are encoded as strings in the retina1_dataset.csv file, and will need to be converted via ```ast.literal_eval()``` for processing.
4
 
data/compounds/README.md ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # ⚛️ ReTiNA Table of Compound Desciptors
2
+
3
+ The ReTiNA dataset is accompanied with 160 descriptors for each compound, capturing detailed structural, electronic, and topological features for model training. Descriptors were 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 (0-1), Chi_n (0-4) Chi_v (0-4) | 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
+ | MaxAbsPartialCharge | Maximum absolute atomic partial charge | RDKit |
20
+ | MaxEStateIndex | Maximum E-state value in the molecule | RDKit |
21
+ | MaxPartialCharge | Highest partial charge in the molecule | RDKit |
22
+ | NumValenceElectrons | Total number of valence electrons in the molecule | RDKit |
23
+ | NumRadicalElectrons | Total number of unpaired electrons (radicals) | RDKit |
24
+ | HallKierAlpha | Atom-type electrotopological descriptor modeling polarity and hybridization | RDKit |
25
+
26
+ ## Surface Area Descriptors
27
+
28
+ | Descriptor | Summary | Software Used |
29
+ |------------|---------|---------------|
30
+ | EState_VSA (1-9) | Binned E-state values mapped over atomic surface areas | RDKit |
31
+ | LabuteASA | Approximate surface area calculated by Labute’s method | RDKit |
32
+ | PEOE_VSA (1-9) | Partial equalization of orbital electronegativities across molecular surface area bins | RDKit |
33
+ | SMR_VSA (1-9) | Molar refractivity contributions binned by surface area | RDKit |
34
+ | SlogP_VSA (1-12) | SlogP contributions mapped to molecular surface area bins | RDKit |
35
+ | TPSA | Topological polar surface area related to hydrogen bonding potential | RDKit |
36
+
37
+ ## Structural Descriptors
38
+
39
+ | Descriptor | Summary | Software Used |
40
+ |------------|---------|---------------|
41
+ | NumAliphaticCarbocycles | Aliphatic (non-aromatic) carbon-only rings | RDKit |
42
+ | NumAliphaticHeterocycles | Aliphatic rings with at least one heteroatom | RDKit |
43
+ | NumAliphaticRings | Number of rings without aromaticity | RDKit |
44
+ | NumAromaticCarbocycles | Number of aromatic rings with only carbon atoms | RDKit |
45
+ | NumAromaticHeterocycles | Aromatic rings containing heteroatoms | RDKit |
46
+ | NumAromaticRings | Number of rings with aromatic character | RDKit |
47
+ | NumSaturatedCarbocycles | Fully saturated carbon rings | RDKit |
48
+ | NumSaturatedHeterocycles | Fully saturated heteroatom rings | RDKit |
49
+ | NumSaturatedRings | Total saturated rings in the molecule | RDKit |
50
+ | FractionCSP3 | Fraction of sp3 hybridized carbons (aliphatic character) | RDKit |
51
+ | NumRotatableBonds | Number of freely rotatable single bonds | RDKit |
52
+ | NumHAcceptors | Number of hydrogen bond acceptors (e.g. O, N atoms) | RDKit |
53
+ | NumHDonors | Number of hydrogen bond donors (e.g. -OH, -NH) | RDKit |
54
+
55
+ ## Functional Group Descriptors
56
+
57
+ | Descriptor | Summary | Software Used |
58
+ |------------|---------|---------------|
59
+ | fr_Al_COO | Count of aliphatic carboxylic acid groups (-COOH) | RDKit |
60
+ | fr_Al_OH | Count of aliphatic alcohol groups (-OH) | RDKit |
61
+ | fr_Al_OH_noTert | Count of non-tertiary aliphatic alcohol groups | RDKit |
62
+ | fr_ArN | Count of aromatic amines | RDKit |
63
+ | fr_Ar_COO | Count of aromatic carboxylic acid groups | RDKit |
64
+ | fr_Ar_N | Count of aromatic nitrogen atoms (excluding amines) | RDKit |
65
+ | fr_Ar_NH | Count of aromatic amines (-NH- groups) | RDKit |
66
+ | fr_Ar_OH | Count of phenol groups (aromatic alcohols) | RDKit |
67
+ | fr_COO | Count of carboxylic acid groups (-COOH) | RDKit |
68
+ | fr_C_O | Count of carbonyl groups (C=O) | RDKit |
69
+ | fr_C_O_noCOO | Count of carbonyls excluding carboxylic acids | RDKit |
70
+ | fr_C_S | Count of carbon-sulfur bonds | RDKit |
71
+ | fr_HOCCN | Count of hydroxyl connected to carbon connected to nitrogen | RDKit |
72
+ | fr_Imine | Count of imine groups (C=NH or C=NR) | RDKit |
73
+ | fr_NH0 | Count of nitrogen with zero attached hydrogens (e.g., quaternary) | RDKit |
74
+ | fr_NH1 | Count of nitrogen with one attached hydrogen | RDKit |
75
+ | fr_NH2 | Count of nitrogen with two attached hydrogens | RDKit |
76
+ | fr_N_O | Count of nitrogen-oxygen bonds | RDKit |
77
+ | fr_Nhpyrrole | Count of nitrogen atoms in pyrrole rings | RDKit |
78
+ | fr_SH | Count of thiol groups (-SH) | RDKit |
79
+ | fr_aldehyde | Count of aldehyde groups (-CHO) | RDKit |
80
+ | fr_alkyl_carbamate | Count of alkyl carbamate groups | RDKit |
81
+ | fr_alkyl_halide | Count of alkyl halide groups | RDKit |
82
+ | fr_allylic_oxid | Count of allylic oxidation sites | RDKit |
83
+ | fr_amide | Count of amide groups | RDKit |
84
+ | fr_amidine | Count of amidine groups | RDKit |
85
+ | fr_aryl_methyl | Count of methyl groups attached to aromatic rings | RDKit |
86
+ | fr_azide | Count of azide groups (-N3) | RDKit |
87
+ | fr_azo | Count of azo groups (-N=N-) | RDKit |
88
+ | fr_barbitur | Count of barbituric acid-like groups | RDKit |
89
+ | fr_benzene | Count of benzene rings | RDKit |
90
+ | fr_benzodiazepine | Count of benzodiazepine rings | RDKit |
91
+ | fr_bicyclic | Count of bicyclic ring systems | RDKit |
92
+ | fr_diazo | Count of diazo groups | RDKit |
93
+ | fr_dihydropyridine | Count of dihydropyridine rings | RDKit |
94
+ | fr_epoxide | Count of epoxide rings | RDKit |
95
+ | fr_ester | Count of ester groups | RDKit |
96
+ | fr_ether | Count of ether groups | RDKit |
97
+ | fr_furan | Count of furan rings | RDKit |
98
+ | fr_guanido | Count of guanidine groups | RDKit |
99
+ | fr_halogen | Count of halogen atoms (F, Cl, Br, I) | RDKit |
100
+ | fr_hdrzine | Count of hydrazine groups | RDKit |
101
+ | fr_hdrzone | Count of hydrazone groups | RDKit |
102
+ | fr_imidazole | Count of imidazole rings | RDKit |
103
+ | fr_imid | Count of imide groups | RDKit |
104
+ | fr_isocyan | Count of isocyanate groups | RDKit |
105
+ | fr_isothiocyan | Count of isothiocyanate groups | RDKit |
106
+ | fr_ketone | Count of ketone groups | RDKit |
107
+ | fr_lactam | Count of lactam rings | RDKit |
108
+ | fr_lactone | Count of lactone rings | RDKit |
109
+ | fr_methoxy | Count of methoxy groups (-OCH3) | RDKit |
110
+ | fr_morpholine | Count of morpholine rings | RDKit |
111
+ | fr_nitrile | Count of nitrile groups (-C≡N) | RDKit |
112
+ | fr_nitro | Count of nitro groups (-NO2) | RDKit |
113
+ | fr_nitro_arom | Count of aromatic nitro groups | RDKit |
114
+ | fr_nitroso | Count of nitroso groups (-NO) | RDKit |
115
+ | fr_oxazole | Count of oxazole rings | RDKit |
116
+ | fr_oxime | Count of oxime groups (=NOH) | RDKit |
117
+ | fr_phenol | Count of phenol groups | RDKit |
118
+ | fr_phos_acid | Count of phosphoric acid groups | RDKit |
119
+ | fr_phos_ester | Count of phosphoric ester groups | RDKit |
120
+ | fr_priamide | Count of primary amides | RDKit |
121
+ | fr_prisulfonamd | Count of primary sulfonamides | RDKit |
122
+ | fr_pyridine | Count of pyridine rings | RDKit |
123
+ | fr_quatN | Count of quaternary nitrogen atoms | RDKit |
124
+ | fr_sulfide | Count of sulfide groups (thioethers) | RDKit |
125
+ | fr_sulfonamd | Count of sulfonamide groups | RDKit |
126
+ | fr_sulfone | Count of sulfone groups | RDKit |
127
+ | fr_term_acetylene | Count of terminal acetylene groups | RDKit |
128
+ | fr_tetrazole | Count of tetrazole rings | RDKit |
129
+ | fr_thiazole | Count of thiazole rings | RDKit |
130
+ | fr_thiocyan | Count of thiocyanate groups | RDKit |
131
+ | fr_thiophene | Count of thiophene rings | RDKit |
132
+ | fr_urea | Count of urea groups | RDKit |
133
+
134
+ ## Constitutional Descriptors
135
+
136
+ | Descriptor | Summary | Software Used |
137
+ |------------|---------|---------------|
138
+ | ExactMolWt | Monoisotopic molecular weight of the compound | RDKit |
139
+ | HeavyAtomCount | Number of non-hydrogen atoms in the molecule | RDKit |
140
+ | HeavyAtomMolWt | Molecular weight of non-hydrogen atoms only | RDKit |
141
+ | MolWt | Molecular weight based on average atomic masses | RDKit |
142
+ | NumHeteroatoms | Number of non-carbon and non-hydrogen atoms | RDKit |
143
+
144
+ ## Physiochemical Descriptors
145
+
146
+ | Descriptor | Summary | Software Used |
147
+ |------------|---------|---------------|
148
+ | MolLogP | Partition coefficient (logP) estimating hydrophobicity | RDKit |
149
+ | MolMR | Molar refractivity related to volume and polarizability | RDKit |
150
+
151
+ ## Fingerprint Descriptors
152
+
153
+ | Descriptor | Summary | Software Used |
154
+ |------------|---------|---------------|
155
+ | 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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data/solvents/README.md ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # 🥽 ReTiNA Table of Solvent Desciptors
2
+
3
+ The ReTiNA dataset is accompanied with 160 descriptors for each solvent, capturing detailed structural, electronic, and topological features for model training. Descriptors were 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 (0-1), Chi_n (0-4) Chi_v (0-4) | 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
+ | MaxAbsPartialCharge | Maximum absolute atomic partial charge | RDKit |
20
+ | MaxEStateIndex | Maximum E-state value in the molecule | RDKit |
21
+ | MaxPartialCharge | Highest partial charge in the molecule | RDKit |
22
+ | NumValenceElectrons | Total number of valence electrons in the molecule | RDKit |
23
+ | NumRadicalElectrons | Total number of unpaired electrons (radicals) | RDKit |
24
+ | HallKierAlpha | Atom-type electrotopological descriptor modeling polarity and hybridization | RDKit |
25
+
26
+ ## Surface Area Descriptors
27
+
28
+ | Descriptor | Summary | Software Used |
29
+ |------------|---------|---------------|
30
+ | EState_VSA (1-9) | Binned E-state values mapped over atomic surface areas | RDKit |
31
+ | LabuteASA | Approximate surface area calculated by Labute’s method | RDKit |
32
+ | PEOE_VSA (1-9) | Partial equalization of orbital electronegativities across molecular surface area bins | RDKit |
33
+ | SMR_VSA (1-9) | Molar refractivity contributions binned by surface area | RDKit |
34
+ | SlogP_VSA (1-12) | SlogP contributions mapped to molecular surface area bins | RDKit |
35
+ | TPSA | Topological polar surface area related to hydrogen bonding potential | RDKit |
36
+
37
+ ## Structural Descriptors
38
+
39
+ | Descriptor | Summary | Software Used |
40
+ |------------|---------|---------------|
41
+ | NumAliphaticCarbocycles | Aliphatic (non-aromatic) carbon-only rings | RDKit |
42
+ | NumAliphaticHeterocycles | Aliphatic rings with at least one heteroatom | RDKit |
43
+ | NumAliphaticRings | Number of rings without aromaticity | RDKit |
44
+ | NumAromaticCarbocycles | Number of aromatic rings with only carbon atoms | RDKit |
45
+ | NumAromaticHeterocycles | Aromatic rings containing heteroatoms | RDKit |
46
+ | NumAromaticRings | Number of rings with aromatic character | RDKit |
47
+ | NumSaturatedCarbocycles | Fully saturated carbon rings | RDKit |
48
+ | NumSaturatedHeterocycles | Fully saturated heteroatom rings | RDKit |
49
+ | NumSaturatedRings | Total saturated rings in the molecule | RDKit |
50
+ | FractionCSP3 | Fraction of sp3 hybridized carbons (aliphatic character) | RDKit |
51
+ | NumRotatableBonds | Number of freely rotatable single bonds | RDKit |
52
+ | NumHAcceptors | Number of hydrogen bond acceptors (e.g. O, N atoms) | RDKit |
53
+ | NumHDonors | Number of hydrogen bond donors (e.g. -OH, -NH) | RDKit |
54
+
55
+ ## Functional Group Descriptors
56
+
57
+ | Descriptor | Summary | Software Used |
58
+ |------------|---------|---------------|
59
+ | fr_Al_COO | Count of aliphatic carboxylic acid groups (-COOH) | RDKit |
60
+ | fr_Al_OH | Count of aliphatic alcohol groups (-OH) | RDKit |
61
+ | fr_Al_OH_noTert | Count of non-tertiary aliphatic alcohol groups | RDKit |
62
+ | fr_ArN | Count of aromatic amines | RDKit |
63
+ | fr_Ar_COO | Count of aromatic carboxylic acid groups | RDKit |
64
+ | fr_Ar_N | Count of aromatic nitrogen atoms (excluding amines) | RDKit |
65
+ | fr_Ar_NH | Count of aromatic amines (-NH- groups) | RDKit |
66
+ | fr_Ar_OH | Count of phenol groups (aromatic alcohols) | RDKit |
67
+ | fr_COO | Count of carboxylic acid groups (-COOH) | RDKit |
68
+ | fr_C_O | Count of carbonyl groups (C=O) | RDKit |
69
+ | fr_C_O_noCOO | Count of carbonyls excluding carboxylic acids | RDKit |
70
+ | fr_C_S | Count of carbon-sulfur bonds | RDKit |
71
+ | fr_HOCCN | Count of hydroxyl connected to carbon connected to nitrogen | RDKit |
72
+ | fr_Imine | Count of imine groups (C=NH or C=NR) | RDKit |
73
+ | fr_NH0 | Count of nitrogen with zero attached hydrogens (e.g., quaternary) | RDKit |
74
+ | fr_NH1 | Count of nitrogen with one attached hydrogen | RDKit |
75
+ | fr_NH2 | Count of nitrogen with two attached hydrogens | RDKit |
76
+ | fr_N_O | Count of nitrogen-oxygen bonds | RDKit |
77
+ | fr_Nhpyrrole | Count of nitrogen atoms in pyrrole rings | RDKit |
78
+ | fr_SH | Count of thiol groups (-SH) | RDKit |
79
+ | fr_aldehyde | Count of aldehyde groups (-CHO) | RDKit |
80
+ | fr_alkyl_carbamate | Count of alkyl carbamate groups | RDKit |
81
+ | fr_alkyl_halide | Count of alkyl halide groups | RDKit |
82
+ | fr_allylic_oxid | Count of allylic oxidation sites | RDKit |
83
+ | fr_amide | Count of amide groups | RDKit |
84
+ | fr_amidine | Count of amidine groups | RDKit |
85
+ | fr_aryl_methyl | Count of methyl groups attached to aromatic rings | RDKit |
86
+ | fr_azide | Count of azide groups (-N3) | RDKit |
87
+ | fr_azo | Count of azo groups (-N=N-) | RDKit |
88
+ | fr_barbitur | Count of barbituric acid-like groups | RDKit |
89
+ | fr_benzene | Count of benzene rings | RDKit |
90
+ | fr_benzodiazepine | Count of benzodiazepine rings | RDKit |
91
+ | fr_bicyclic | Count of bicyclic ring systems | RDKit |
92
+ | fr_diazo | Count of diazo groups | RDKit |
93
+ | fr_dihydropyridine | Count of dihydropyridine rings | RDKit |
94
+ | fr_epoxide | Count of epoxide rings | RDKit |
95
+ | fr_ester | Count of ester groups | RDKit |
96
+ | fr_ether | Count of ether groups | RDKit |
97
+ | fr_furan | Count of furan rings | RDKit |
98
+ | fr_guanido | Count of guanidine groups | RDKit |
99
+ | fr_halogen | Count of halogen atoms (F, Cl, Br, I) | RDKit |
100
+ | fr_hdrzine | Count of hydrazine groups | RDKit |
101
+ | fr_hdrzone | Count of hydrazone groups | RDKit |
102
+ | fr_imidazole | Count of imidazole rings | RDKit |
103
+ | fr_imid | Count of imide groups | RDKit |
104
+ | fr_isocyan | Count of isocyanate groups | RDKit |
105
+ | fr_isothiocyan | Count of isothiocyanate groups | RDKit |
106
+ | fr_ketone | Count of ketone groups | RDKit |
107
+ | fr_lactam | Count of lactam rings | RDKit |
108
+ | fr_lactone | Count of lactone rings | RDKit |
109
+ | fr_methoxy | Count of methoxy groups (-OCH3) | RDKit |
110
+ | fr_morpholine | Count of morpholine rings | RDKit |
111
+ | fr_nitrile | Count of nitrile groups (-C≡N) | RDKit |
112
+ | fr_nitro | Count of nitro groups (-NO2) | RDKit |
113
+ | fr_nitro_arom | Count of aromatic nitro groups | RDKit |
114
+ | fr_nitroso | Count of nitroso groups (-NO) | RDKit |
115
+ | fr_oxazole | Count of oxazole rings | RDKit |
116
+ | fr_oxime | Count of oxime groups (=NOH) | RDKit |
117
+ | fr_phenol | Count of phenol groups | RDKit |
118
+ | fr_phos_acid | Count of phosphoric acid groups | RDKit |
119
+ | fr_phos_ester | Count of phosphoric ester groups | RDKit |
120
+ | fr_priamide | Count of primary amides | RDKit |
121
+ | fr_prisulfonamd | Count of primary sulfonamides | RDKit |
122
+ | fr_pyridine | Count of pyridine rings | RDKit |
123
+ | fr_quatN | Count of quaternary nitrogen atoms | RDKit |
124
+ | fr_sulfide | Count of sulfide groups (thioethers) | RDKit |
125
+ | fr_sulfonamd | Count of sulfonamide groups | RDKit |
126
+ | fr_sulfone | Count of sulfone groups | RDKit |
127
+ | fr_term_acetylene | Count of terminal acetylene groups | RDKit |
128
+ | fr_tetrazole | Count of tetrazole rings | RDKit |
129
+ | fr_thiazole | Count of thiazole rings | RDKit |
130
+ | fr_thiocyan | Count of thiocyanate groups | RDKit |
131
+ | fr_thiophene | Count of thiophene rings | RDKit |
132
+ | fr_urea | Count of urea groups | RDKit |
133
+
134
+ ## Constitutional Descriptors
135
+
136
+ | Descriptor | Summary | Software Used |
137
+ |------------|---------|---------------|
138
+ | ExactMolWt | Monoisotopic molecular weight of the compound | RDKit |
139
+ | HeavyAtomCount | Number of non-hydrogen atoms in the molecule | RDKit |
140
+ | HeavyAtomMolWt | Molecular weight of non-hydrogen atoms only | RDKit |
141
+ | MolWt | Molecular weight based on average atomic masses | RDKit |
142
+ | NumHeteroatoms | Number of non-carbon and non-hydrogen atoms | RDKit |
143
+
144
+ ## Physiochemical Descriptors
145
+
146
+ | Descriptor | Summary | Software Used |
147
+ |------------|---------|---------------|
148
+ | MolLogP | Partition coefficient (logP) estimating hydrophobicity | RDKit |
149
+ | MolMR | Molar refractivity related to volume and polarizability | RDKit |
150
+
151
+ ## Fingerprint Descriptors
152
+
153
+ | Descriptor | Summary | Software Used |
154
+ |------------|---------|---------------|
155
+ | Morgan_Fingerprint | Circular fingerprints encoding molecular substructures up to a given radius, used for similarity and machine learning | RDKit |
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