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add moveTo to v1suppliers (#7222)

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This commit is contained in:
Ric
2024-03-08 23:11:26 -05:00
committed by GitHub
parent bdb900d4cc
commit 38154cc6e2
2 changed files with 22 additions and 6 deletions
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6
Code/GraphMol/FileParsers/MolSupplier.h
View File

@@ -251,7 +251,7 @@ class RDKIT_FILEPARSERS_EXPORT SmilesMolSupplier : public MolSupplier {
* file parser above
* - As an when new molecules are read using "next" their
* positions in the file are noted.
* - A call to the "length" will autamatically parse the entire
* - A call to the "length" will automatically parse the entire
* file and cache all the mol block positions
* - [] operator is used to access a molecule at "idx", calling
* next following this will result in the next molecule after
@@ -343,7 +343,7 @@ class RDKIT_FILEPARSERS_EXPORT TDTMolSupplier : public MolSupplier {
* file parser above
* - As an when new molecules are read using "next" their
* positions in the file are noted.
* - A call to the "length" will autamatically parse the entire
* - A call to the "length" will automatically parse the entire
* file and cache all the mol block positions
* - [] operator is used to access a molecule at "idx", calling
* next following this will result in the next molecule after
@@ -399,7 +399,7 @@ class RDKIT_FILEPARSERS_EXPORT TDTMolSupplier : public MolSupplier {
TDTMolSupplierParams d_params;
};
//! Deprectead, will be removed in 2024.09 release
//! Deprecated, will be removed in 2024.09 release
class RDKIT_FILEPARSERS_EXPORT PDBMolSupplier : public MolSupplier {
public:
explicit PDBMolSupplier(std::istream *inStream, bool takeOwnership = true,

22
Code/GraphMol/FileParsers/MolSupplier.v1API.h
View File

@@ -171,6 +171,10 @@ class RDKIT_FILEPARSERS_EXPORT SDMolSupplier : public ForwardSDMolSupplier {
new v2::FileParsers::SDMolSupplier(inStream, takeOwnership, params));
}
void moveTo(unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
static_cast<ContainedType *>(dp_supplier.get())->moveTo(idx);
}
ROMol *operator[](unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
return static_cast<ContainedType *>(dp_supplier.get())
@@ -231,7 +235,7 @@ class RDKIT_FILEPARSERS_EXPORT SmilesMolSupplier : public MolSupplier {
* file parser above
* - As an when new molecules are read using "next" their
* positions in the file are noted.
* - A call to the "length" will autamatically parse the entire
* - A call to the "length" will automatically parse the entire
* file and cache all the mol block positions
* - [] operator is used to access a molecule at "idx", calling
* next following this will result in the next molecule after
@@ -298,6 +302,10 @@ class RDKIT_FILEPARSERS_EXPORT SmilesMolSupplier : public MolSupplier {
params.parseParameters.sanitize = sanitize;
static_cast<ContainedType *>(dp_supplier.get())->setData(text, params);
}
void moveTo(unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
static_cast<ContainedType *>(dp_supplier.get())->moveTo(idx);
}
ROMol *operator[](unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
return static_cast<ContainedType *>(dp_supplier.get())
@@ -326,7 +334,7 @@ class RDKIT_FILEPARSERS_EXPORT TDTMolSupplier : public MolSupplier {
* file parser above
* - As an when new molecules are read using "next" their
* positions in the file are noted.
* - A call to the "length" will autamatically parse the entire
* - A call to the "length" will automatically parse the entire
* file and cache all the mol block positions
* - [] operator is used to access a molecule at "idx", calling
* next following this will result in the next molecule after
@@ -378,6 +386,10 @@ class RDKIT_FILEPARSERS_EXPORT TDTMolSupplier : public MolSupplier {
params.parseParameters.sanitize = sanitize;
static_cast<ContainedType *>(dp_supplier.get())->setData(text, params);
}
void moveTo(unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
static_cast<ContainedType *>(dp_supplier.get())->moveTo(idx);
}
ROMol *operator[](unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
return static_cast<ContainedType *>(dp_supplier.get())
@@ -399,7 +411,7 @@ class RDKIT_FILEPARSERS_EXPORT TDTMolSupplier : public MolSupplier {
}
};
//! Deprectead, will be removed in 2024.09 release
//! Deprecated, will be removed in 2024.09 release
class RDKIT_FILEPARSERS_EXPORT PDBMolSupplier : public MolSupplier {
public:
explicit PDBMolSupplier(std::istream *inStream, bool takeOwnership = true,
@@ -462,6 +474,10 @@ class RDKIT_FILEPARSERS_EXPORT MaeMolSupplier : public MolSupplier {
params.removeHs = removeHs;
dp_supplier.reset(new ContainedType(fname, params));
}
void moveTo(unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
static_cast<ContainedType *>(dp_supplier.get())->moveTo(idx);
}
RWMol *operator[](unsigned int idx) {
PRECONDITION(dp_supplier, "no supplier");
return static_cast<ContainedType *>(dp_supplier.get())