我对这一切都是陌生的，实际上我只是对编码有基本的了解。
我实际上正在尝试使用在ChemMedChem中发布的Java代码（支持信息中为dx.doi.org/10.1002/cmdc.200900317）
我拥有他们使用的所有适当程序/ jar文件（来自ChemAxon）
我能够复制代码并将其编译到类文件中而没有任何问题：
javac -classpath C:\jarfolder\MarvinBeans-plugin.jar;C:\jarfolder\MarvinBeans.jar; MQN.java
虽然我得到：
Note: MQN.java uses or overrides a deprecated API. Note: Recompile with -Xlint:deprecation for details.
然后，当它尝试运行类文件时（将输入文件作为虚拟化学输入作为微笑代码）：
java -classpath C:\jarfolder\MarvinBeans-plugin.jar;C:\jarfolder\MarvinBeans.jar; MQN test.smiles
我得到：
Error: Main method not found in class MQN, please define the main method as: public static void main(String[] args)
我试图将代码包含在
public static void main(String[] args){}
但是我然后得到错误：
>MQN.java:10: error: illegal start of expression public String calculateMQN(Molecule m) { ^ >MQN.java:10: error: ';' expected public String calculateMQN(Molecule m) { ^ >MQN.java:10: error: ';' expected public String calculateMQN(Molecule m) { ^ >MQN.java:255: error: reached end of file while parsing } ^ 4 errors
在下面，您将找到我使用的代码（在添加公共静态void main（String [] args）之前），任何帮助将不胜感激
谢谢！
Java代码：
import chemaxon.calculations.TopologyAnalyser; import chemaxon.marvin.calculations.HBDAPlugin; import chemaxon.struc.MolAtom; import chemaxon.struc.MolBond; import chemaxon.struc.Molecule; public class MQN { TopologyAnalyser ta = new TopologyAnalyser(); HBDAPlugin hbda = new HBDAPlugin(); public String calculateMQN(Molecule m) { if (!m.dearomatize()) { System.out.println("DEAROMATIZE ERROR"); } ta.setMolecule(m); //Classic descriptors try { hbda.setMolecule(m); hbda.run(); } catch (Exception e) { System.err.println("HBDA ERROR"); } int hbd = hbda.getDonorAtomCount(); int hbdm = hbda.getDonorCount(); int hba = hbda.getAcceptorAtomCount(); int hbam = hbda.getAcceptorCount(); /*Reymond style Rot bond count*/ int rbc = ta.rotatableBondCount(); for (int i = 0; i < m.getBondCount(); i++) { if (m.getBond(i).getType() == 3) { rbc--; } } if (rbc < 0) { rbc = 0; } //Ring properties / ring sizes count int r3 = 0, r4 = 0, r5 = 0, r6 = 0, r7 = 0, r8 = 0, r9 = 0, rg10 = 0; int[][] sssr = m.getSSSR(); for (int i = 0; i < sssr.length; i++) { switch (sssr[i].length) { case 3: r3++; break; case 4: r4++; break; case 5: r5++; break; case 6: r6++; break; case 7: r7++; break; case 8: r8++; break; case 9: r9++; break; default: rg10++; break; } } //Atom properties int c = 0, f = 0, cl = 0, br = 0, I = 0, thac = 0, asv = 0, adv = 0, atv = 0, aqv = 0, cdv = 0, ctv = 0, cqv = 0, p = 0, s = 0, posc = 0, negc = 0, afrc = 0, cn = 0, an = 0, co = 0, ao = 0; for (int i = 0; i < m.getAtomCount(); i++) { MolAtom at = m.getAtom(i); boolean isRingAt = ta.isRingAtom(i); if (at.getAtno() != 1) { thac++; } //element counts switch (at.getAtno()) { case 1: case 2: case 3: case 4: case 5: break; case 6: c++; break; case 7: if (isRingAt) { cn++; } else { an++; } break; case 8: if (isRingAt) { co++; } else { ao++; } break; case 15: p++; break; case 16: s++; break; case 9: f++; break; case 17: cl++; break; case 35: br++; break; case 53: I++; break; } //valency count switch (at.getBondCount()) { case 0: System.out.println("ATOM WITH NO BONDS"); break; case 1: asv++; //single valent can only be acyclic break; case 2: if (isRingAt) { cdv++; } else { adv++; } break; case 3: if (isRingAt) { ctv++; } else { atv++; } break; case 4: if (isRingAt) { cqv++; } else { aqv++; } break; } if (ta.ringCountOfAtom(i) > 1) { afrc++; } } //Bond properties int csb = 0, cdb = 0, ctb = 0, asb = 0, adb = 0, atb = 0, bfrc = 0; for (int i = 0; i < m.getBondCount(); i++) { MolBond bd = m.getBond(i); if (ta.isRingBond(i)) { switch (bd.getType()) { case 1: csb++; break; case 2: cdb++; break; case 3: ctb++; break; default: System.out.println("UNKNOWN CYCLIC BOND TYPE " + bd.getType()); break; } } else { switch (bd.getType()) { case 1: asb++; break; case 2: adb++; break; case 3: atb++; break; default: System.out.println("UNKNOWN ACYCLIC BOND TYPE " + bd.getType()); break; } } } //bond's fused ring count int[][] sssre = m.getSSSRBonds(); int[] brc = new int[m.getBondCount()]; for (int j = 0; j < sssre.length; j++) { for (int k = 0; k < sssre[j].length; k++) { brc[sssre[j][k]]++; } } for (int j = 0; j < brc.length; j++) { if (brc[j] > 1) { //if bond's ring count > 1 bfrc++; //increase fused ring bonds count } } for (int i = 0; i < m.getAtomCount(); i++) { int crg = m.getAtom(i).getCharge(); if (crg > 0) { posc += crg; } if (crg < 0) { negc += Math.abs(crg); } } return //CLASSIC PROPERTIES hbd + ";" //hydrogen bond donor atom count 1 + hbdm + ";" //HBD with multivalency 2 + hba + ";" //hydrogen bond acceptor atom count 3 + hbam + ";" //HBA with multivalency 4 + rbc + ";" //rotatable bond count 5 //RING PROPERTIES + r3 + ";" + r4 + ";" + r5 + ";" + r6 + ";" + r7 + ";" + r8 + ";" + r9 + ";" + rg10 + ";" //RingSize Counts 6-13 //ATOM PROPERTIES + thac + ";"//total heavy atom count (= everything else than H D T) 14 + c + ";" //carbon count 15 + p + ";"//phosphorus 16 + s + ";"//sulfur atom count 17 + f + ";" //fluor atom count 18 + cl + ";" //chlorine atom count 19 + br + ";" //bromine atom count 20 + I + ";" //iodine atom count 21 + cn + ";" //cyclic nitrogen count 22 + an + ";" //acyclic nitrogen count 23 + co + ";" //cyclic oxygen count 24 + ao + ";" //acyclic oxygen count 25 + asv + ";"//acyclic single valent atom count 26 + adv + ";"//acyclic double valent atom count 27 + atv + ";"//acyclic triple valent atom count 28 + aqv + ";"//acyclic quart valent atom count 29 + cdv + ";"//cyclic double valent atom count 30 + ctv + ";"//cyclic triple valent atom count 31 + cqv + ";"//cyclic quart valent atom count 32 + afrc + ";"//atoms-in-fused-ring count 33 + posc + ";" // Positive charges 34 + negc + ";" // Negative charges 35 //BOND PROPERTIES + csb + ";"//cyclic single bonds 36 + cdb + ";"//cyclic double bonds 37 + ctb + ";"//cyclic triple bonds 38 + asb + ";"//acyclic singe bonds 39 + adb + ";"//acyclic double bonds 40 + atb + ";"//acyclic triple bonds 41 + bfrc + ";"//bonds-in-fused-ring count 42 + m.toFormat("smiles:q");//END 43 } }
像这样添加主要
............................... ............................... public class MQN { TopologyAnalyser ta = new TopologyAnalyser(); HBDAPlugin hbda = new HBDAPlugin(); public static void main(String [] args) { // This is where the execution of the program will begin } public String calculateMQN(Molecule m) { if (!m.dearomatize()) { System.out.println("DEAROMATIZE ERROR"); ............. ..............
如果仍然出现编译器错误，请在此处发表评论
