1. openbabel 转格式命令,并将sdf文件分割成单个文件
babel active.sdf -m -osdf -O chembl.sdf #分割sdf文件
obabel polar_9R_5R_30.sdf -m -ogjf -O polar_9R_5R.gjf #实例
2.openbabel常用转格式命令(sdf to smi)
babel -ixyz ethanol.xyz -opdb ethanol.pdb #Standard conversion:
babel -ismi -omol2 #Conversion from a SMI file in STDIN to a Mol2 file written to STDOUT:
babel infile.mol new.smi -m #Split a multi-molecule file into new1.smi, new2.smi, etc.: