rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65

#include "rust/cxx.h"
#include <GraphMol/GraphMol.h>
#include <GraphMol/ScaffoldNetwork/ScaffoldNetwork.h>

namespace RDKit {
using ScaffoldNetworkParams = ScaffoldNetwork::ScaffoldNetworkParams;

std::shared_ptr<ScaffoldNetworkParams> default_scaffold_network_params() {
	ScaffoldNetworkParams *network_params = new ScaffoldNetworkParams();
	return std::shared_ptr<ScaffoldNetworkParams>(network_params);
}

std::shared_ptr<ScaffoldNetworkParams> new_scaffold_network_params(const rust::Vec<rust::String> &bondBreakersSmarts) {
	std::vector<std::string> cc_vec;

	for (auto smarts : bondBreakersSmarts) { cc_vec.push_back(std::string(smarts)); }

	ScaffoldNetworkParams *network_params = new ScaffoldNetworkParams(cc_vec);
	return std::shared_ptr<ScaffoldNetworkParams>(network_params);
}

void set_include_generic_scaffolds(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->includeGenericScaffolds = input;
}

void include_generic_bond_scaffolds(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->includeGenericBondScaffolds = input;
}

void include_scaffolds_without_attachments(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->includeScaffoldsWithoutAttachments = input;
}

void include_scaffolds_with_attachments(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->includeScaffoldsWithAttachments = input;
}

void keep_only_first_fragment(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->keepOnlyFirstFragment = input;
}

void prune_before_fragmenting(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->pruneBeforeFragmenting = input;
}

void flatten_isotopes(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) { params->flattenIsotopes = input; }

void flatten_chirality(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) { params->flattenChirality = input; }

void flatten_keep_largest(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->flattenKeepLargest = input;
}

void collect_mol_counts(std::shared_ptr<ScaffoldNetworkParams> &params, bool input) {
	params->collectMolCounts = input;
}

using ScaffoldNetworkClass = ScaffoldNetwork::ScaffoldNetwork;

std::shared_ptr<ScaffoldNetworkClass> default_scaffold_network() {
	ScaffoldNetworkClass *scaffold_network = new ScaffoldNetworkClass();
	return std::shared_ptr<ScaffoldNetworkClass>(scaffold_network);
}

} // namespace RDKit