writing in particular positions - Printable Version +- Python Forum (https://python-forum.io) +-- Forum: Python Coding (https://python-forum.io/forum-7.html) +--- Forum: General Coding Help (https://python-forum.io/forum-8.html) +--- Thread: writing in particular positions (/thread-17490.html) |
writing in particular positions - clarablanes - Apr-13-2019 Dear friends, I have a file with thousands of molecule coordinates. Everyone should have a name but unfortunately the names are missing. I have to put a name for everyone to start working. For example MOLECULE1, MOLECULE2, etc. The file with five molecules is attached. The names must be at the line just below @<TRIPOS>MOLECULE Is there an easy way to do this? Thank you very much. Clara RE: writing in particular positions - ichabod801 - Apr-13-2019 You can't do file attachments as a new poster. Please copy and past a few lines of the file into a post, perhaps in output tags (the button in the editor between the x and the []). RE: writing in particular positions - clarablanes - Apr-13-2019 Thank you. I didn't know. @<TRIPOS>MOLECULE 49 52 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C 3.2145 3.5607 -4.5647 C3 1 LIG1 -0.0308 2 C 3.7870 4.4501 -3.4593 C3 1 LIG1 0.1352 3 C 3.6398 3.7859 -2.1047 C2 1 LIG1 0.2511 4 O 4.1284 2.7355 -1.7472 O2 1 LIG1 -0.2724 5 N 2.8515 4.6051 -1.3810 Nam 1 LIG1 -0.2196 6 C 2.4900 5.6869 -2.0803 C2 1 LIG1 0.3099 7 O 1.7832 6.5716 -1.6389 O2 1 LIG1 -0.2522 8 N 2.9962 5.6859 -3.3267 Nam 1 LIG1 -0.2813 9 C 2.4456 4.3460 0.0026 C3 1 LIG1 0.0489 10 C 1.1540 3.5697 0.0103 Car 1 LIG1 -0.0288 11 C -0.0555 4.2421 0.0255 Car 1 LIG1 -0.0570 12 C -1.2460 3.5373 0.0330 Car 1 LIG1 -0.0607 13 C -1.2346 2.1577 0.0196 Car 1 LIG1 -0.0478 14 C -0.0180 1.4730 0.0101 Car 1 LIG1 0.0593 15 C 1.1799 2.1908 0.0026 Car 1 LIG1 -0.0431 16 C 0.0021 -0.0041 0.0020 C2 1 LIG1 0.3389 17 O 1.0621 -0.5970 -0.0113 O2 1 LIG1 -0.2450 18 O -1.1553 -0.6934 0.0094 O3 1 LIG1 -0.4645 19 C -1.0596 -2.1423 0.0007 C3 1 LIG1 0.0820 20 C 5.2327 4.7730 -3.7362 Car 1 LIG1 -0.0118 21 C 6.2282 3.9309 -3.2765 Car 1 LIG1 -0.0524 22 C 7.5551 4.2237 -3.5282 Car 1 LIG1 -0.0159 23 C 7.8917 5.3638 -4.2429 Car 1 LIG1 0.1621 24 C 6.8910 6.2095 -4.7063 Car 1 LIG1 0.1624 25 C 5.5609 5.9073 -4.4542 Car 1 LIG1 -0.0106 26 O 7.1988 7.3311 -5.4133 O3 1 LIG1 -0.4849 27 C 8.5508 7.7945 -5.3277 C3 1 LIG1 0.1237 28 C 9.4839 6.5904 -5.5137 C3 1 LIG1 0.1237 29 O 9.2030 5.6415 -4.4790 O3 1 LIG1 -0.4849 30 H 3.2495 4.0938 -5.5148 1 1 LIG1 0.0258 31 H 3.8049 2.6474 -4.6386 1 1 LIG1 0.0258 32 H 2.1811 3.3071 -4.3283 1 1 LIG1 0.0258 33 H 2.8663 6.3665 -4.0056 1 1 LIG1 0.1516 34 H 2.3033 5.2932 0.5229 1 1 LIG1 0.0519 35 H 3.2201 3.7676 0.5062 1 1 LIG1 0.0519 36 H -0.0702 5.3220 0.0311 1 1 LIG1 0.0621 37 H -2.1864 4.0682 0.0446 1 1 LIG1 0.0618 38 H -2.1646 1.6088 0.0206 1 1 LIG1 0.0626 39 H 2.1245 1.6673 -0.0090 1 1 LIG1 0.0629 40 H -0.5315 -2.4661 -0.8961 1 1 LIG1 0.0661 41 H -0.5145 -2.4757 0.8837 1 1 LIG1 0.0661 42 H -2.0611 -2.5725 0.0079 1 1 LIG1 0.0661 43 H 5.9684 3.0426 -2.7200 1 1 LIG1 0.0622 44 H 8.3308 3.5644 -3.1678 1 1 LIG1 0.0655 45 H 4.7812 6.5614 -4.8156 1 1 LIG1 0.0659 46 H 8.7236 8.2460 -4.3508 1 1 LIG1 0.0731 47 H 8.7384 8.5294 -6.1106 1 1 LIG1 0.0731 48 H 10.5219 6.9152 -5.4427 1 1 LIG1 0.0731 49 H 9.3073 6.1348 -6.4881 1 1 LIG1 0.0731 @<TRIPOS>BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 20 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 33 1 15 9 10 1 16 9 34 1 17 9 35 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 36 1 22 12 13 ar 23 12 37 1 24 13 14 ar 25 13 38 1 26 14 15 ar 27 14 16 1 28 15 39 1 29 16 17 2 30 16 18 1 31 18 19 1 32 19 40 1 33 19 41 1 34 19 42 1 35 20 25 ar 36 20 21 ar 37 21 22 ar 38 21 43 1 39 22 23 ar 40 22 44 1 41 23 29 1 42 23 24 ar 43 24 25 ar 44 24 26 1 45 25 45 1 46 26 27 1 47 27 28 1 48 27 46 1 49 27 47 1 50 28 29 1 51 28 48 1 52 28 49 1 @<TRIPOS>MOLECULE 53 54 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C 5.5013 -0.3856 1.7029 C3 1 LIG1 -0.0489 2 C 5.0325 -0.3046 0.2487 C3 1 LIG1 0.0171 3 N 3.6496 -0.7786 0.1542 Nam 1 LIG1 -0.2686 4 C 2.5909 0.1335 0.2264 Car 1 LIG1 0.0364 5 C 1.2897 -0.2907 -0.0094 Car 1 LIG1 -0.0403 6 C 0.2470 0.6122 0.0622 Car 1 LIG1 -0.0600 7 C 0.4976 1.9372 0.3682 Car 1 LIG1 -0.0616 8 C 1.7921 2.3627 0.6034 Car 1 LIG1 -0.0600 9 C 2.8392 1.4649 0.5335 Car 1 LIG1 -0.0403 10 C 3.3970 -2.0932 -0.0021 C2 1 LIG1 0.2604 11 O 2.2571 -2.4775 -0.1576 O2 1 LIG1 -0.2712 12 C 4.5308 -3.0858 0.0162 C3 1 LIG1 0.1763 13 H 5.2437 -2.8088 0.7928 1 1 LIG1 0.0830 14 C 5.2320 -3.0842 -1.3437 C3 1 LIG1 -0.0189 15 O 4.0165 -4.3916 0.2854 O3 1 LIG1 -0.4491 16 C 4.8315 -5.2491 0.9344 C2 1 LIG1 0.3327 17 O 5.9486 -4.8964 1.2623 O2 1 LIG1 -0.2456 18 C 4.3858 -6.5612 1.2340 C2 1 LIG1 0.0231 19 C 5.2018 -7.4198 1.8838 C2 1 LIG1 -0.0477 20 C 4.7399 -8.7799 2.1944 Car 1 LIG1 -0.0211 21 C 3.4549 -9.1879 1.8180 Car 1 LIG1 -0.0509 22 C 3.0245 -10.4632 2.1105 Car 1 LIG1 -0.0157 23 C 3.8624 -11.3468 2.7780 Car 1 LIG1 0.1615 24 C 5.1440 -10.9479 3.1563 Car 1 LIG1 0.1620 25 C 5.5857 -9.6731 2.8625 Car 1 LIG1 -0.0091 26 O 5.9610 -11.8166 3.8102 O3 1 LIG1 -0.4914 27 C 7.2603 -11.3412 4.1676 C3 1 LIG1 0.0790 28 O 3.4327 -12.6033 3.0627 O3 1 LIG1 -0.4915 29 C 2.1095 -12.9464 2.6463 C3 1 LIG1 0.0790 30 H 4.8602 0.2375 2.3265 1 1 LIG1 0.0245 31 H 5.4472 -1.4192 2.0450 1 1 LIG1 0.0245 32 H 6.5302 -0.0330 1.7731 1 1 LIG1 0.0245 33 H 5.6736 -0.9277 -0.3749 1 1 LIG1 0.0466 34 H 5.0865 0.7289 -0.0934 1 1 LIG1 0.0466 35 H 1.0934 -1.3254 -0.2488 1 1 LIG1 0.0636 36 H -0.7651 0.2830 -0.1214 1 1 LIG1 0.0618 37 H -0.3190 2.6422 0.4191 1 1 LIG1 0.0618 38 H 1.9845 3.3983 0.8422 1 1 LIG1 0.0618 39 H 3.8500 1.7978 0.7173 1 1 LIG1 0.0636 40 H 5.7060 -2.1163 -1.5070 1 1 LIG1 0.0270 41 H 5.9896 -3.8676 -1.3628 1 1 LIG1 0.0270 42 H 4.4999 -3.2675 -2.1302 1 1 LIG1 0.0270 43 H 3.3941 -6.8744 0.9429 1 1 LIG1 0.0689 44 H 6.1935 -7.1067 2.1749 1 1 LIG1 0.0626 45 H 2.8012 -8.5031 1.2982 1 1 LIG1 0.0625 46 H 2.0328 -10.7769 1.8196 1 1 LIG1 0.0655 47 H 6.5797 -9.3645 3.1510 1 1 LIG1 0.0661 48 H 7.8074 -12.1312 4.6821 1 1 LIG1 0.0660 49 H 7.8016 -11.0514 3.2670 1 1 LIG1 0.0660 50 H 7.1629 -10.4783 4.8264 1 1 LIG1 0.0660 51 H 1.3935 -12.2769 3.1231 1 1 LIG1 0.0660 52 H 2.0326 -12.8489 1.5634 1 1 LIG1 0.0660 53 H 1.8929 -13.9749 2.9349 1 1 LIG1 0.0660 @<TRIPOS>BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 10 am 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 35 1 14 6 7 ar 15 6 36 1 16 7 8 ar 17 7 37 1 18 8 9 ar 19 8 38 1 20 9 39 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 15 1 26 14 40 1 27 14 41 1 28 14 42 1 29 15 16 1 30 16 17 2 31 16 18 1 32 18 19 2 33 18 43 1 34 19 20 1 35 19 44 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 45 1 40 22 23 ar 41 22 46 1 42 23 24 ar 43 23 28 1 44 24 25 ar 45 24 26 1 46 25 47 1 47 26 27 1 48 27 48 1 49 27 49 1 50 27 50 1 51 28 29 1 52 29 51 1 53 29 52 1 54 29 53 1 @<TRIPOS>MOLECULE 37 38 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C -2.6291 2.3319 3.6320 C3 1 LIG1 -0.0608 2 C -1.9645 3.4514 2.8282 C3 1 LIG1 -0.0242 3 C -0.9863 2.8545 1.8495 Car 1 LIG1 -0.0099 4 C -1.2096 2.4593 0.5687 Car 1 LIG1 -0.0510 5 C -0.1738 1.9302 -0.1605 Car 1 LIG1 -0.0472 6 C 1.0622 1.8436 0.4707 Car 1 LIG1 0.0144 7 S 0.6970 2.5128 2.0837 S2 1 LIG1 -0.0937 8 C 2.2887 1.3522 -0.0340 C2 1 LIG1 -0.0214 9 C 3.3707 2.1771 -0.1176 C2 1 LIG1 0.0999 10 C 4.7348 1.7914 -0.2256 C2 1 LIG1 0.2663 11 O 5.1648 0.6524 -0.2606 O2 1 LIG1 -0.2682 12 N 5.4619 2.9243 -0.2815 Nam 1 LIG1 -0.2512 13 C 4.6439 3.9879 -0.2157 C2 1 LIG1 0.1468 14 S 5.1517 5.6224 -0.2543 S2 1 LIG1 -0.0177 15 N 3.3651 3.5779 -0.1207 Nam 1 LIG1 -0.2671 16 C 2.1835 4.4395 -0.0332 C3 1 LIG1 0.1161 17 C 1.9548 4.8339 1.4032 C2 1 LIG1 0.3248 18 O 2.6935 4.4244 2.2671 O2 1 LIG1 -0.2491 19 O 0.9303 5.6403 1.7228 O3 1 LIG1 -0.4668 20 C 0.7705 5.9786 3.1257 C3 1 LIG1 0.0817 21 C 6.9210 2.9867 -0.3970 C3 1 LIG1 0.0103 22 H -3.1570 1.6617 2.9536 1 1 LIG1 0.0233 23 H -1.8671 1.7729 4.1750 1 1 LIG1 0.0233 24 H -3.3366 2.7637 4.3399 1 1 LIG1 0.0233 25 H -1.4365 4.1216 3.5066 1 1 LIG1 0.0316 26 H -2.7265 4.0105 2.2851 1 1 LIG1 0.0316 27 H -2.1920 2.5565 0.1307 1 1 LIG1 0.0626 28 H -0.3116 1.6005 -1.1797 1 1 LIG1 0.0629 29 H 2.3680 0.3235 -0.3532 1 1 LIG1 0.0649 30 H 2.3411 5.3345 -0.6351 1 1 LIG1 0.0584 31 H 1.3123 3.9003 -0.4051 1 1 LIG1 0.0584 32 H -0.0921 6.6341 3.2455 1 1 LIG1 0.0661 33 H 0.6175 5.0674 3.7040 1 1 LIG1 0.0661 34 H 1.6662 6.4882 3.4809 1 1 LIG1 0.0661 35 H 7.3265 1.9755 -0.4301 1 1 LIG1 0.0433 36 H 7.1909 3.5165 -1.3105 1 1 LIG1 0.0433 37 H 7.3313 3.5147 0.4639 1 1 LIG1 0.0433 @<TRIPOS>BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 7 ar 9 3 4 ar 10 4 5 ar 11 4 27 1 12 5 6 ar 13 5 28 1 14 6 7 ar 15 6 8 1 16 8 9 2 17 8 29 1 18 9 15 1 19 9 10 1 20 10 11 2 21 10 12 am 22 12 13 1 23 12 21 1 24 13 14 2 25 13 15 1 26 15 16 1 27 16 17 1 28 16 30 1 29 16 31 1 30 17 18 2 31 17 19 1 32 19 20 1 33 20 32 1 34 20 33 1 35 20 34 1 36 21 35 1 37 21 36 1 38 21 37 1 @<TRIPOS>MOLECULE 55 56 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C -8.0720 0.6252 -7.9328 C3 1 LIG1 -0.0494 2 C -8.4613 1.9045 -7.1893 C3 1 LIG1 0.0093 3 N -9.1610 1.5555 -5.9504 Npl 1 LIG1 -0.3304 4 C -10.6181 1.4039 -5.9499 C3 1 LIG1 0.0093 5 C -11.2710 2.7519 -5.6374 C3 1 LIG1 -0.0494 6 C -8.4421 1.3682 -4.7750 Car 1 LIG1 0.0297 7 C -9.1085 1.0366 -3.5985 Car 1 LIG1 -0.0399 8 C -8.3999 0.8506 -2.4336 Car 1 LIG1 -0.0478 9 C -7.0094 0.9945 -2.4326 Car 1 LIG1 0.0383 10 C -6.3436 1.3322 -3.6145 Car 1 LIG1 -0.0478 11 C -7.0574 1.5122 -4.7772 Car 1 LIG1 -0.0399 12 C -6.2467 0.7962 -1.1855 C2 1 LIG1 0.2601 13 O -6.8276 0.5074 -0.1570 O2 1 LIG1 -0.2687 14 N -4.9062 0.9353 -1.1860 Nam 1 LIG1 -0.2328 15 N -4.1819 0.7470 -0.0016 Npl 1 LIG1 -0.2686 16 C -2.8148 0.9920 0.0229 C2 1 LIG1 0.0188 17 C -2.2255 1.2932 -1.1017 C2 1 LIG1 -0.0601 18 C -0.7599 1.5918 -1.2259 C3 1 LIG1 -0.0149 19 C -0.0129 1.0877 0.0108 C3 1 LIG1 -0.0414 20 C -0.7406 1.5927 1.2629 C3 1 LIG1 -0.0379 21 H -0.8866 2.6706 1.1920 1 1 LIG1 0.0302 22 C -2.1043 0.8947 1.3413 C3 1 LIG1 -0.0110 23 C 0.0868 1.2625 2.5068 C3 1 LIG1 -0.0621 24 C -0.5595 3.1028 -1.3586 C3 1 LIG1 -0.0563 25 C -0.2048 0.8981 -2.4715 C3 1 LIG1 -0.0563 26 H -7.5514 0.8848 -8.8546 1 1 LIG1 0.0245 27 H -7.4170 0.0237 -7.3027 1 1 LIG1 0.0245 28 H -8.9704 0.0558 -8.1710 1 1 LIG1 0.0245 29 H -9.1163 2.5060 -7.8195 1 1 LIG1 0.0461 30 H -7.5629 2.4739 -6.9511 1 1 LIG1 0.0461 31 H -10.9479 1.0589 -6.9299 1 1 LIG1 0.0461 32 H -10.9074 0.6757 -5.1921 1 1 LIG1 0.0461 33 H -10.9818 3.4800 -6.3952 1 1 LIG1 0.0245 34 H -12.3552 2.6390 -5.6371 1 1 LIG1 0.0245 35 H -10.9413 3.0968 -4.6574 1 1 LIG1 0.0245 36 H -10.1828 0.9256 -3.6000 1 1 LIG1 0.0636 37 H -8.9175 0.5941 -1.5211 1 1 LIG1 0.0626 38 H -5.2699 1.4481 -3.6160 1 1 LIG1 0.0626 39 H -6.5433 1.7695 -5.6914 1 1 LIG1 0.0636 40 H -4.4428 1.1657 -2.0064 1 1 LIG1 0.1730 41 H -4.6351 0.4456 0.8013 1 1 LIG1 0.1696 42 H -2.8285 1.3296 -1.9969 1 1 LIG1 0.0593 43 H 0.0024 -0.0022 0.0105 1 1 LIG1 0.0276 44 H 1.0085 1.4683 0.0022 1 1 LIG1 0.0276 45 H -2.7091 1.3699 2.1136 1 1 LIG1 0.0328 46 H -1.9544 -0.1548 1.5944 1 1 LIG1 0.0328 47 H 1.0608 1.7465 2.4344 1 1 LIG1 0.0233 48 H -0.4327 1.6225 3.3948 1 1 LIG1 0.0233 49 H 0.2218 0.1832 2.5773 1 1 LIG1 0.0233 50 H 0.5035 3.3207 -1.4611 1 1 LIG1 0.0238 51 H -1.0910 3.4638 -2.2391 1 1 LIG1 0.0238 52 H -0.9484 3.6002 -0.4701 1 1 LIG1 0.0238 53 H -0.3402 -0.1794 -2.3781 1 1 LIG1 0.0238 54 H -0.7357 1.2559 -3.3536 1 1 LIG1 0.0238 55 H 0.8570 1.1236 -2.5702 1 1 LIG1 0.0238 @<TRIPOS>BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 31 1 12 4 32 1 13 5 33 1 14 5 34 1 15 5 35 1 16 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 36 1 20 8 9 ar 21 8 37 1 22 9 10 ar 23 9 12 1 24 10 11 ar 25 10 38 1 26 11 39 1 27 12 13 2 28 12 14 am 29 14 15 1 30 14 40 1 31 15 16 1 32 15 41 1 33 16 22 1 34 16 17 2 35 17 18 1 36 17 42 1 37 18 19 1 38 18 24 1 39 18 25 1 40 19 20 1 41 19 43 1 42 19 44 1 43 20 21 1 44 20 22 1 45 20 23 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @<TRIPOS>MOLECULE 39 40 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C 0.0021 -0.0041 0.0020 C3 1 LIG1 -0.0455 2 C -0.0187 1.5258 0.0104 C3 1 LIG1 0.0387 3 N -0.7044 1.9982 1.2158 Nar 1 LIG1 -0.2707 4 C -0.1980 2.8468 2.1248 Car 1 LIG1 0.0379 5 C -1.1606 3.0341 3.0965 Car 1 LIG1 0.0773 6 C -2.2770 2.2471 2.7348 Car 1 LIG1 0.0721 7 N -1.9953 1.6365 1.6169 Nar 1 LIG1 -0.1757 8 C -3.5668 2.1327 3.5056 C3 1 LIG1 -0.0199 9 C -1.0433 3.8899 4.2911 C2 1 LIG1 0.2516 10 O -1.9672 3.9649 5.0785 O2 1 LIG1 -0.2697 11 N 0.0877 4.5891 4.5107 Nam 1 LIG1 -0.2783 12 C 0.1994 5.4036 5.6477 Car 1 LIG1 0.0841 13 C -0.7358 5.6009 6.6147 Car 1 LIG1 0.0475 14 N -0.1986 6.4599 7.5189 Nar 1 LIG1 -0.2692 15 N 0.9870 6.7986 7.1592 Nar 1 LIG1 -0.1646 16 C 1.3098 6.2005 6.0286 Car 1 LIG1 0.1679 17 C 2.5846 6.3344 5.2987 C2 1 LIG1 0.2635 18 O 2.7580 5.7246 4.2611 O2 1 LIG1 -0.2686 19 N 3.5572 7.1325 5.7820 Nam 1 LIG1 -0.3240 20 C -0.8761 6.9365 8.7272 C3 1 LIG1 0.0388 21 C -0.0035 6.6454 9.9497 C3 1 LIG1 -0.0455 22 H 0.5293 -0.3651 0.8851 1 1 LIG1 0.0247 23 H -1.0205 -0.3814 0.0098 1 1 LIG1 0.0247 24 H 0.5123 -0.3556 -0.8948 1 1 LIG1 0.0247 25 H 1.0039 1.9031 0.0027 1 1 LIG1 0.0506 26 H -0.5459 1.8868 -0.8726 1 1 LIG1 0.0506 27 H 0.7814 3.3012 2.0993 1 1 LIG1 0.0834 28 H -3.4913 1.3136 4.2208 1 1 LIG1 0.0293 29 H -3.7552 3.0645 4.0390 1 1 LIG1 0.0293 30 H -4.3869 1.9373 2.8147 1 1 LIG1 0.0293 31 H 0.8246 4.5292 3.8827 1 1 LIG1 0.1552 32 H -1.7191 5.1564 6.6571 1 1 LIG1 0.0845 33 H 3.4189 7.6189 6.6097 1 1 LIG1 0.1453 34 H 4.3955 7.2205 5.3020 1 1 LIG1 0.1453 35 H -1.0455 8.0105 8.6491 1 1 LIG1 0.0506 36 H -1.8326 6.4246 8.8333 1 1 LIG1 0.0506 37 H 0.1659 5.5715 10.0278 1 1 LIG1 0.0247 38 H 0.9530 7.1573 9.8436 1 1 LIG1 0.0247 39 H -0.5076 7.0001 10.8487 1 1 LIG1 0.0247 @<TRIPOS>BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 7 ar 9 3 4 ar 10 4 5 ar 11 4 27 1 12 5 6 ar 13 5 9 1 14 6 7 ar 15 6 8 1 16 8 28 1 17 8 29 1 18 8 30 1 19 9 10 2 20 9 11 am 21 11 12 1 22 11 31 1 23 12 16 ar 24 12 13 ar 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 20 1 29 15 16 ar 30 16 17 1 31 17 18 2 32 17 19 am 33 19 33 1 34 19 34 1 35 20 21 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 RE: writing in particular positions - ichabod801 - Apr-13-2019 You would want something like this: with open('old_file.txt') as in_file: with open('new_file.txt, 'w') as out_file: for line in old_file: new_file.write(line) if new_file.startswith('@<TRIPOS>MOLECULE'): new_file.write('MOLECULE NAME') RE: writing in particular positions - Gribouillis - Apr-13-2019 I like generators (tested code here) import itertools as itt import os import sys def gen_names(): for cnt in itt.count(1): yield 'MOLECULE{}'.format(cnt) def augmented_lines(line_seq, name_seq): name_seq = iter(name_seq) for line in line_seq: yield line if line.startswith('@<TRIPOS>MOLECULE'): yield next(name_seq) + '\n' if __name__ == '__main__': src_fn = os.path.join(os.path.dirname(__file__), 'five-molecules.txt') with open(src_fn) as infile: sys.stdout.writelines(augmented_lines(infile, gen_names())) RE: writing in particular positions - clarablanes - Apr-13-2019 thank you |