RDKit
Open-source cheminformatics and machine learning.
GeneralFileReader.h
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1 //
2 // Copyright (C) 2020 Shrey Aryan
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef GENERAL_FILE_READER_H
11 #define GENERAL_FILE_READER_H
13 #include <RDStreams/streams.h>
14 
15 #include <boost/algorithm/string.hpp>
16 #include <iostream>
17 #include <memory>
18 #include <string>
19 #include <vector>
20 
21 #include "MolSupplier.h"
24 
25 namespace RDKit {
26 namespace GeneralMolSupplier {
28  bool takeOwnership = true;
29  bool sanitize = true;
30  bool removeHs = true;
31  bool strictParsing = true;
32 
33  std::string delimiter = "\t";
34  int smilesColumn = 0;
35  int nameColumn = 1;
36  bool titleLine = true;
37 
38  std::string nameRecord = "";
39  int confId2D = -1;
40  int confId3D = 0;
41 
42  unsigned int numWriterThreads = 0;
43 };
44 //! current supported file formats
45 const std::vector<std::string> supportedFileFormats{
46  "sdf", "mae", "maegz", "sdfgz", "smi", "csv", "txt", "tsv", "tdt"};
47 //! current supported compression formats
48 const std::vector<std::string> supportedCompressionFormats{"gz"};
49 
50 //! given file path determines the file and compression format
51 //! returns true on success, otherwise false
52 //! Note: Error handeling is done in the getSupplier method
53 
54 void determineFormat(const std::string path, std::string& fileFormat,
55  std::string& compressionFormat) {
56  //! filename without compression format
57  std::string basename;
58  //! Special case maegz.
59  //! NOTE: also supporting case-insensitive filesystems
60  if (boost::algorithm::iends_with(path, ".maegz")) {
61  fileFormat = "mae";
62  compressionFormat = "gz";
63  return;
64  } else if (boost::algorithm::iends_with(path, ".sdfgz")) {
65  fileFormat = "sdf";
66  compressionFormat = "gz";
67  return;
68  } else if (boost::algorithm::iends_with(path, ".gz")) {
69  compressionFormat = "gz";
70  basename = path.substr(0, path.size() - 3);
71  } else if (boost::algorithm::iends_with(path, ".zst") ||
72  boost::algorithm::iends_with(path, ".bz2") ||
73  boost::algorithm::iends_with(path, ".7z")) {
74  throw BadFileException(
75  "Unsupported compression extension (.zst, .bz2, .7z) given path: " +
76  path);
77  } else {
78  basename = path;
79  compressionFormat = "";
80  }
81  for (auto const& suffix : supportedFileFormats) {
82  if (boost::algorithm::iends_with(basename, "." + suffix)) {
83  fileFormat = suffix;
84  return;
85  }
86  }
87  throw BadFileException(
88  "Unsupported structure or compression extension given path: " + path);
89 }
90 
91 //! returns a new MolSupplier object based on the file name instantiated
92 //! with the relevant options provided in the SupplierOptions struct
93 /*!
94  <b>Note:</b>
95  - the caller owns the memory and therefore the pointer must be deleted
96 */
97 
98 std::unique_ptr<MolSupplier> getSupplier(const std::string& path,
99  const struct SupplierOptions& opt) {
100  std::string fileFormat = "";
101  std::string compressionFormat = "";
102  //! get the file and compression format form the path
103  determineFormat(path, fileFormat, compressionFormat);
104 
105  std::istream* strm;
106  if (compressionFormat.empty()) {
107  strm = new std::ifstream(path.c_str());
108  } else {
109  strm = new gzstream(path);
110  }
111 
112  //! Dispatch to the appropriate supplier
113  if (fileFormat == "sdf") {
114 #ifdef RDK_THREADSAFE_SSS
115  if (opt.numWriterThreads > 0) {
116  MultithreadedSDMolSupplier* sdsup = new MultithreadedSDMolSupplier(
117  strm, true, opt.sanitize, opt.removeHs, opt.strictParsing,
118  opt.numWriterThreads);
119  std::unique_ptr<MolSupplier> p(sdsup);
120  return p;
121  }
122 #endif
124  strm, true, opt.sanitize, opt.removeHs, opt.strictParsing);
125  std::unique_ptr<MolSupplier> p(sdsup);
126  return p;
127  }
128 
129  else if (fileFormat == "smi" || fileFormat == "csv" || fileFormat == "txt" ||
130  fileFormat == "tsv") {
131 #ifdef RDK_THREADSAFE_SSS
132  if (opt.numWriterThreads > 0) {
133  MultithreadedSmilesMolSupplier* smsup =
134  new MultithreadedSmilesMolSupplier(
135  strm, true, opt.delimiter, opt.smilesColumn, opt.nameColumn,
136  opt.titleLine, opt.sanitize, opt.numWriterThreads);
137  std::unique_ptr<MolSupplier> p(smsup);
138  return p;
139  }
140 #endif
141  SmilesMolSupplier* smsup =
142  new SmilesMolSupplier(strm, true, opt.delimiter, opt.smilesColumn,
143  opt.nameColumn, opt.titleLine, opt.sanitize);
144  std::unique_ptr<MolSupplier> p(smsup);
145  return p;
146  }
147 
148  else if (fileFormat == "mae") {
149  MaeMolSupplier* maesup =
150  new MaeMolSupplier(strm, true, opt.sanitize, opt.removeHs);
151  std::unique_ptr<MolSupplier> p(maesup);
152  return p;
153  }
154 
155  else if (fileFormat == "tdt") {
156  TDTMolSupplier* tdtsup = new TDTMolSupplier(
157  strm, true, opt.nameRecord, opt.confId2D, opt.confId3D, opt.sanitize);
158  std::unique_ptr<MolSupplier> p(tdtsup);
159  return p;
160  }
161  throw BadFileException("Unsupported fileFormat: " + fileFormat);
162 }
163 
164 } // namespace GeneralMolSupplier
165 } // namespace RDKit
166 #endif
used by various file parsing classes to indicate a bad file
lazy file parser for Smiles tables
Definition: MolSupplier.h:228
lazy file parser for TDT files
Definition: MolSupplier.h:311
const std::vector< std::string > supportedCompressionFormats
current supported compression formats
const std::vector< std::string > supportedFileFormats
current supported file formats
void determineFormat(const std::string path, std::string &fileFormat, std::string &compressionFormat)
std::unique_ptr< MolSupplier > getSupplier(const std::string &path, const struct SupplierOptions &opt)
Std stuff.
Definition: Abbreviations.h:17