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(1) Lipinski<br>From Sam<br><pre>def lip_filter(m):<br> score = 0<br> if getHBD(m) <= 5: score += 1<br> if getHBA(m) <= 10: score += 1<br> if getMW(m) < 500: score += 1<br> if getLogP(m)<= 5: score += 1 return score >= 3 </pre>(2) Molecules can only have 'C H O N S P N F Cl Br I' atoms.<br>(3) No radicals or formal charges
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2021-07-27
