diff --git a/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/HyperspaceEngine.java b/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/HyperspaceEngine.java index a7a7faf..77441e3 100644 --- a/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/HyperspaceEngine.java +++ b/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/HyperspaceEngine.java @@ -208,7 +208,7 @@ public List findSimilarSt allowed_rxns); //explorer.screen_default(3, 3, ); - Function f_initial_dist = (Integer bits) -> new Integer( (int) Math.ceil( ((double)bits.intValue()) * (1.0-min_tanimoto_sim_initial) ) + 2 ); + Function f_initial_dist = (Integer bits) -> Integer.valueOf( (int) Math.ceil( ((double)bits.intValue()) * (1.0-min_tanimoto_sim_initial) ) + 2 ); Random r = new Random(); List hits = new ArrayList<>(); diff --git a/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/SynthonSpace.java b/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/SynthonSpace.java index 5f45244..a51cd07 100644 --- a/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/SynthonSpace.java +++ b/openchemlib-hyperspace-core/src/main/java/com/idorsia/research/chem/hyperspace/SynthonSpace.java @@ -2556,7 +2556,7 @@ public static Map>>> computeConne Optional oi = rxci.stream().filter( ci -> ci >= sci ).sorted().findFirst(); is_ok &= oi.isPresent(); if(!is_ok){break;} - rxci.remove(new Integer(sci)); + rxci.remove(Integer.valueOf(sci)); } if(is_ok) { rxns.addAll(space.rxns_by_connector_counts.get(rxn_cc));