11 #ifndef RD_MMFFCONVENIENCE_H
12 #define RD_MMFFCONVENIENCE_H
46 ROMol &mol,
int maxIters = 1000, std::string mmffVariant =
"MMFF94",
47 double nonBondedThresh = 10.0,
int confId = -1,
48 bool ignoreInterfragInteractions =
true) {
49 std::pair<int, double> res = std::make_pair(-1, -1);
51 if (mmffMolProperties.
isValid()) {
53 mol, nonBondedThresh, confId, ignoreInterfragInteractions);
83 std::vector<std::pair<int, double>> &res,
84 int numThreads = 1,
int maxIters = 1000,
85 std::string mmffVariant =
"MMFF94",
86 double nonBondedThresh = 10.0,
87 bool ignoreInterfragInteractions =
true) {
89 if (mmffMolProperties.
isValid()) {
91 mol, &mmffMolProperties, nonBondedThresh, -1, ignoreInterfragInteractions);
96 res[i] = std::make_pair(static_cast<int>(-1), static_cast<double>(-1));