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| 143 | v0.3 changed function update_Htotal in order to distinguish between 3-valent |
143 | v0.3 changed function update_Htotal in order to distinguish between 3-valent |
| 144 | and 5-valent phosphorus (thanks to H. Feldman for this suggestion); |
144 | and 5-valent phosphorus (thanks to H. Feldman for this suggestion); |
| 145 | added a table (array ringprop) to store ring sizes and aromaticity for |
145 | added a table (array ringprop) to store ring sizes and aromaticity for |
| 146 | faster lookup; changed aromaticity detection (chk_arom) to be fully |
146 | faster lookup; changed aromaticity detection (chk_arom) to be fully |
| 147 | independent of |
147 | independent of Kekule structures in condensed ring systems; changed add_ring |
| 148 | to store new rings in ascending order (with respect to ring size): this |
148 | to store new rings in ascending order (with respect to ring size): this |
| 149 | will cause the aromaticity detection to start with smaller rings; |
149 | will cause the aromaticity detection to start with smaller rings; |
| 150 | added additional calls to chk_arom when in SSR ring search mode (to ensure |
150 | added additional calls to chk_arom when in SSR ring search mode (to ensure |
| 151 | that all aromatic rings are found); speeded up function is_newring; |
151 | that all aromatic rings are found); speeded up function is_newring; |
| 152 | added option "-M": this restores the behavior of previous versions, |
152 | added option "-M": this restores the behavior of previous versions, |